6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C33H23ClF2N4O2 — CID 154966274

IUPAC6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C33H23ClF2N4O2/c34-26-10-8-22-14-21(6-7-23(22)15-26)24-9-11-29-28(16-24)27(12-13-38-29)31(42)39-17-30(41)40-20-33(35,36)18-32(40,19-37)25-4-2-1-3-5-25/h1-16H,17-18,20H2,(H,39,42)/t32-/m0/s1
InChIKeyMRUSMWIOFCPRCR-YTTGMZPUSA-N
MW581.02 g/mol
LogP6.72
Rot. Bonds5

About 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 154966274) has the molecular formula C33H23ClF2N4O2 and a molecular weight of 581.02 g/mol. Its IUPAC name is 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID154966274
Molecular FormulaC33H23ClF2N4O2
Molecular Weight581.02 g/mol
Exact Mass580.15
IUPAC Name6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C33H23ClF2N4O2/c34-26-10-8-22-14-21(6-7-23(22)15-26)24-9-11-29-28(16-24)27(12-13-38-29)31(42)39-17-30(41)40-20-33(35,36)18-32(40,19-37)25-4-2-1-3-5-25/h1-16H,17-18,20H2,(H,39,42)/t32-/m0/s1
InChIKeyMRUSMWIOFCPRCR-YTTGMZPUSA-N
XLogP6.72
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 153196878
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966204
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
(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile
CID 167689915
N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
CID 151729711
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
N-[2-[(2R)-2-cyano-2-cyclopropyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
CID 154966262
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
CID 154942099
N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
CID 154966213
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
CID 151114197
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2,3-dihydro-1H-indol-5-yl)quinoline-4-carboxamide
CID 152724134
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide
CID 154966193

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 154966274) is 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12.
What is the InChIKey of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is MRUSMWIOFCPRCR-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H23ClF2N4O2/c34-26-10-8-22-14-21(6-7-23(22)15-26)24-9-11-29-28(16-24)27(12-13-38-29)31(42)39-17-30(41)40-20-33(35,36)18-32(40,19-37)25-4-2-1-3-5-25/h1-16H,17-18,20H2,(H,39,42)/t32-/m0/s1.
What are the key properties of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 581.02 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 154966274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).