5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide

C32H29F2N5O2 — CID 167075500

IUPAC5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
SMILESC=C(c1cc2c(F)cc(F)cc2[nH]1)N(C)C(Cc1ccccc1)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C32H29F2N5O2/c1-20(28-17-26-27(34)15-23(33)16-29(26)37-28)38(2)30(13-21-9-5-3-6-10-21)32(41)39-19-22(14-25(39)18-35)31(40)36-24-11-7-4-8-12-24/h3-12,15-17,22,25,30,37H,1,13-14,19H2,2H3,(H,36,40)
InChIKeyYCJCTECHCIGUJA-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.34
Rot. Bonds8

About 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide

5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 167075500) has the molecular formula C32H29F2N5O2 and a molecular weight of 553.61 g/mol. Its IUPAC name is 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID167075500
Molecular FormulaC32H29F2N5O2
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Name5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
SMILESC=C(c1cc2c(F)cc(F)cc2[nH]1)N(C)C(Cc1ccccc1)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C32H29F2N5O2/c1-20(28-17-26-27(34)15-23(33)16-29(26)37-28)38(2)30(13-21-9-5-3-6-10-21)32(41)39-19-22(14-25(39)18-35)31(40)36-24-11-7-4-8-12-24/h3-12,15-17,22,25,30,37H,1,13-14,19H2,2H3,(H,36,40)
InChIKeyYCJCTECHCIGUJA-UHFFFAOYSA-N
XLogP5.34
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075001
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
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
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 163372771
N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 167075625
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
1-[2-[3-(azetidin-1-yl)propanoyl-methylamino]-4-fluoro-4-methylpentanoyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 163373115
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-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163373589
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414336
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide (CID 167075500) is 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide is C=C(c1cc2c(F)cc(F)cc2[nH]1)N(C)C(Cc1ccccc1)C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N.
What is the InChIKey of 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is YCJCTECHCIGUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-20(28-17-26-27(34)15-23(33)16-29(26)37-28)38(2)30(13-21-9-5-3-6-10-21)32(41)39-19-22(14-25(39)18-35)31(40)36-24-11-7-4-8-12-24/h3-12,15-17,22,25,30,37H,1,13-14,19H2,2H3,(H,36,40).
What are the key properties of 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 553.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167075500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).