![CAS 2697176-16-0 1H-Indole-2-carboxamide, 4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]-1-pyrrolidinyl]cyclohexyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2697176-16-0.gif)
CAS RN: 2697176-16-0
1H-Indole-2-carboxamide, 4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]-1-pyrrolidinyl]cyclohexyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250323 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2697176-16-0
- Purity/Analytical Methods: >99.0%
2697176-16-0 / 4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
Basic Information
CAS
2697176-16-0
Multi CAS
No
Molecular Formula
C22H31FN4O3S
Molecular Weight
450.600000
Exact Mass
450.210090
SMILES
CC1=C2C(=C(C=C1)F)C=C(N2)C(=O)N[C@@H]3CCC[C@@H](C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C
InChI
InChI=1S/C22H31FN4O3S/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28)/t15-,16+,17+/m1/s1
InChIKey
ZLVKIBLQXFILMA-IKGGRYGDSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.09
TPSA
85.51
LogP / Solubility
WLOGP
2.62
MLOGP
2.34
XLogP3
3
Consensus LogP
2.65
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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