![CAS 2446816-88-0 1H-Indole-3-propanamide, 5,7-difluoro-2-(4-fluorophenyl)-N-[(3S,4R)-4-hydroxy-2-oxo-3-pyrrolidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2446816-88-0.gif)
CAS RN: 2446816-88-0
1H-Indole-3-propanamide, 5,7-difluoro-2-(4-fluorophenyl)-N-[(3S,4R)-4-hydroxy-2-oxo-3-pyrrolidinyl]-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2446816-88-0
- Purity/Analytical Methods: >99.0%
2446816-88-0 / 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
Basic Information
CAS
2446816-88-0
Multi CAS
No
Molecular Formula
C21H18F3N3O3
Molecular Weight
417.400000
Exact Mass
417.130026
SMILES
C1[C@H]([C@@H](C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H18F3N3O3/c22-11-3-1-10(2-4-11)18-13(14-7-12(23)8-15(24)19(14)27-18)5-6-17(29)26-20-16(28)9-25-21(20)30/h1-4,7-8,16,20,27-28H,5-6,9H2,(H,25,30)(H,26,29)/t16-,20+/m1/s1
InChIKey
CTXLPYZCBOVVQK-UZLBHIALSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
4
Molar refractivity
102.88
TPSA
94.22
LogP / Solubility
WLOGP
2.16
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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