2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonico

Introduction

CAS No. :	1334298-90-6	MDL No. :	MFCD28579595
Formula :	C26H23F4N9O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTBSXLIQKWEBRB-UHFFFAOYSA-N
M.W :	553.51	Pubchem ID :	53380437
Synonyms :	INCB039110;INCB39110;1334298-96-2	Chemical Name :	2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.13
TPSA :	119.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0364 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.71
Solubility :	0.107 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.000033 mg/ml ; 0.0000000596 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine