N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide

C29H32FN5O3 — CID 167074952

IUPACN-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)15-25(34(4)27(37)24-14-21-22(30)11-8-12-23(21)33-24)28(38)35-17-18(13-20(35)16-31)26(36)32-19-9-6-5-7-10-19/h5-12,14,18,20,25,33H,13,15,17H2,1-4H3,(H,32,36)/t18?,20?,25-/m0/s1
InChIKeyWGHNRRQLJVCPTN-WNEJPSKBSA-N
MW517.61 g/mol
LogP4.56
Rot. Bonds6

About N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 167074952) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID167074952
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC NameN-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)15-25(34(4)27(37)24-14-21-22(30)11-8-12-23(21)33-24)28(38)35-17-18(13-20(35)16-31)26(36)32-19-9-6-5-7-10-19/h5-12,14,18,20,25,33H,13,15,17H2,1-4H3,(H,32,36)/t18?,20?,25-/m0/s1
InChIKeyWGHNRRQLJVCPTN-WNEJPSKBSA-N
XLogP4.56
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide
CID 167074876
5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075500
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075001
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163372853
1-[2-[3-(azetidin-1-yl)propanoyl-methylamino]-4-fluoro-4-methylpentanoyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 163373115
N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 167075625
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414310
N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075427
benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 163372771
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N-[1-[2-cyano-4-[(2-methylphenyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
CID 167075905

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide (CID 167074952) is N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(F)cccc2[nH]1)[C@@H](CC(C)(C)C)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N.
What is the InChIKey of N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is WGHNRRQLJVCPTN-WNEJPSKBSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-29(2,3)15-25(34(4)27(37)24-14-21-22(30)11-8-12-23(21)33-24)28(38)35-17-18(13-20(35)16-31)26(36)32-19-9-6-5-7-10-19/h5-12,14,18,20,25,33H,13,15,17H2,1-4H3,(H,32,36)/t18?,20?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).