CAS RN: 1936422-33-1
GNE-781
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS1936422-33-1
- Purity/Analytical Methods: >99.0%
1936422-33-1 / 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
Basic Information
CAS
1936422-33-1
Multi CAS
No
Molecular Formula
C27H33F2N7O2
Molecular Weight
525.600000
Exact Mass
525.266380
SMILES
CNC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C
InChI
InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
InChIKey
CQCWHSDMJBAGDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
138.81
TPSA
80.45
LogP / Solubility
WLOGP
4.35
MLOGP
3.87
XLogP3
2.7
Consensus LogP
3.64
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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