CAS RN: 1621862-70-1
CPI-1205
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS1621862-70-1
- Purity/Analytical Methods: >99.0%
1621862-70-1 / N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
Basic Information
CAS
1621862-70-1
Multi CAS
No
Molecular Formula
C27H33F3N4O3
Molecular Weight
518.600000
Exact Mass
518.250475
SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)[C@H](C)C4CCN(CC4)CC(F)(F)F)C)OC
InChI
InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
InChIKey
HPODOLXTMDHLLC-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
136.13
TPSA
79.36
LogP / Solubility
WLOGP
4.72
MLOGP
4.19
XLogP3
4.3
Consensus LogP
4.4
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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