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

C30H30ClF4N5O4 — CID 123669664

IUPACN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C30H30ClF4N5O4/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44)
InChIKeyYUZFODPQNNMDGP-UHFFFAOYSA-N
MW636.05 g/mol
LogP5.15
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-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 123669664) has the molecular formula C30H30ClF4N5O4 and a molecular weight of 636.05 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-difluoropiperidine-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-difluoropiperidine-1-carboxamide
PubChem CID123669664
Molecular FormulaC30H30ClF4N5O4
Molecular Weight636.05 g/mol
Exact Mass635.19
IUPAC NameN-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C30H30ClF4N5O4/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44)
InChIKeyYUZFODPQNNMDGP-UHFFFAOYSA-N
XLogP5.15
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.05
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ECE Inhibitor, 9
CID 15983962
1-(4-benzoylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethane-1,2-dione
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N-(2-methyl-6-quinolyl)-[1-(4-chlorobenzyl)indole-3-yl]glyoxylamide
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1-[1-(6-Chloro-1H-indole-3-carbonyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
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2-(6-chloro-1-methylindol-3-yl)-2-oxo-N-(4-pyrrol-1-ylphenyl)acetamide
CID 49835113
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576298
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576451
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 74220534
N-(3-acetylphenyl)-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 3626930
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087089
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-4-ium-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 72199984
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 118711191

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-difluoropiperidine-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-difluoropiperidine-1-carboxamide (CID 123669664) is N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-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-difluoropiperidine-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-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(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-difluoropiperidine-1-carboxamide?
The InChIKey is YUZFODPQNNMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF4N5O4/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44).
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-difluoropiperidine-1-carboxamide?
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 636.05 g/mol, XLogP of 5.15, 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-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 123669664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).