N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide

C29H28ClF4N5O4 — CID 123591698

IUPACN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C29H28ClF4N5O4/c1-16(40)21-13-38(23-6-5-19(10-20(21)23)36-28(43)37-8-7-29(33,34)15-37)14-25(41)39-12-18(31)9-24(39)27(42)35-11-17-3-2-4-22(30)26(17)32/h2-6,10,13,18,24H,7-9,11-12,14-15H2,1H3,(H,35,42)(H,36,43)
InChIKeyDEDBJYQSMAZECA-UHFFFAOYSA-N
MW622.02 g/mol
LogP4.76
Rot. Bonds7

About N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide

N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 123591698) has the molecular formula C29H28ClF4N5O4 and a molecular weight of 622.02 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
PubChem CID123591698
Molecular FormulaC29H28ClF4N5O4
Molecular Weight622.02 g/mol
Exact Mass621.18
IUPAC NameN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C29H28ClF4N5O4/c1-16(40)21-13-38(23-6-5-19(10-20(21)23)36-28(43)37-8-7-29(33,34)15-37)14-25(41)39-12-18(31)9-24(39)27(42)35-11-17-3-2-4-22(30)26(17)32/h2-6,10,13,18,24H,7-9,11-12,14-15H2,1H3,(H,35,42)(H,36,43)
InChIKeyDEDBJYQSMAZECA-UHFFFAOYSA-N
XLogP4.76
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.02
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-1-methylindol-3-yl)-2-oxo-N-(4-pyrrol-1-ylphenyl)acetamide
CID 49835113
4-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 145979395
Piperazine, 1-(3-chloro-2-fluorobenzoyl)-4-[2-(1H-indol-3-yl)-1,2-dioxoethyl]-
CID 506199
3-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-1-carboxamide
CID 57519817
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2S,4R)-1-[2-(3-acetylpyrrolo[3,2-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 57520002
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520005
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 57520755
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide (CID 123591698) is N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The InChIKey is DEDBJYQSMAZECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF4N5O4/c1-16(40)21-13-38(23-6-5-19(10-20(21)23)36-28(43)37-8-7-29(33,34)15-37)14-25(41)39-12-18(31)9-24(39)27(42)35-11-17-3-2-4-22(30)26(17)32/h2-6,10,13,18,24H,7-9,11-12,14-15H2,1H3,(H,35,42)(H,36,43).
What are the key properties of N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide?
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 622.02 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 123591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).