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CAS 1003019-41-7 GNF362 molecular structure lightbox
CAS RN: 1003019-41-7

GNF362

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Batchno.20251127 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1003019-41-7
  • Purity/Analytical Methods: >99.0%
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1003019-41-7 / 4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzonitrile

SCHEMBL4249119 | VNTCGXMLDSKOKN-UHFFFAOYSA-N | DQB01941

Standard CAS: 1003019-41-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1003019-41-7
Multi CAS
Yes
Molecular Formula
C22H21F3N6
Molecular Weight
426.400000
Exact Mass
426.177979
SMILES
C[C@@H]1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)CC3=C(NN=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H21F3N6/c1-15-13-30(8-9-31(15)20-7-6-19(12-27-20)22(23,24)25)14-18-11-28-29-21(18)17-4-2-16(10-26)3-5-17/h2-7,11-12,15H,8-9,13-14H2,1H3,(H,28,29)/t15-/m1/s1
InChIKey
VNTCGXMLDSKOKN-OAHLLOKOSA-N
Synonyms
SCHEMBL4249119 VNTCGXMLDSKOKN-UHFFFAOYSA-N DQB01941 4-[4-[[3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.06
TPSA
71.84

LogP / Solubility

WLOGP
4.07
MLOGP
3.61
XLogP3
3.6
Consensus LogP
3.76
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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