6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

C31H25ClF2N4O2 — CID 150690506

IUPAC6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
SMILESN#CC1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(C=CC3C=CC(Cl)=CC3)cc12
InChIInChI=1S/C31H25ClF2N4O2/c32-24-11-8-21(9-12-24)6-7-22-10-13-27-26(16-22)25(14-15-36-27)29(40)37-17-28(39)38-20-31(33,34)18-30(38,19-35)23-4-2-1-3-5-23/h1-8,10-16,21H,9,17-18,20H2,(H,37,40)
InChIKeyJJTWLZTWBJKOOP-UHFFFAOYSA-N
MW559.02 g/mol
LogP5.96
Rot. Bonds6

About 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 150690506) has the molecular formula C31H25ClF2N4O2 and a molecular weight of 559.02 g/mol. Its IUPAC name is 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
PubChem CID150690506
Molecular FormulaC31H25ClF2N4O2
Molecular Weight559.02 g/mol
Exact Mass558.16
IUPAC Name6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
SMILESN#CC1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(C=CC3C=CC(Cl)=CC3)cc12
InChIInChI=1S/C31H25ClF2N4O2/c32-24-11-8-21(9-12-24)6-7-22-10-13-27-26(16-22)25(14-15-36-27)29(40)37-17-28(39)38-20-31(33,34)18-30(38,19-35)23-4-2-1-3-5-23/h1-8,10-16,21H,9,17-18,20H2,(H,37,40)
InChIKeyJJTWLZTWBJKOOP-UHFFFAOYSA-N
XLogP5.96
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.02
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide with MolForge

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Related Compounds

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CID 73356493
N-[4-(4-phenylpiperazin-1-yl)butyl]quinoline-6-carboxamide
CID 24769156
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869976
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164620467
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
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CID 2126848
Dipeptidyl nitrile inhibitor, 16
CID 44224126
3-{4-[4-(2-Cyano-3-fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11177596
N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164617575
trans-N-(4-(2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)cyclohexyl)-4-quinolinecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (CID 150690506) is 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is N#CC1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(C=CC3C=CC(Cl)=CC3)cc12.
What is the InChIKey of 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is JJTWLZTWBJKOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N4O2/c32-24-11-8-21(9-12-24)6-7-22-10-13-27-26(16-22)25(14-15-36-27)29(40)37-17-28(39)38-20-31(33,34)18-30(38,19-35)23-4-2-1-3-5-23/h1-8,10-16,21H,9,17-18,20H2,(H,37,40).
What are the key properties of 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 559.02 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 150690506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).