N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

C24H22F4N2O2 — CID 59253034

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1CC(C)(F)F
InChIInChI=1S/C24H22F4N2O2/c1-13-19(22(31)29-21(14-9-10-14)15-5-3-6-16(25)11-15)17-7-4-8-18(26)20(17)23(32)30(13)12-24(2,27)28/h3-8,11,14,21H,9-10,12H2,1-2H3,(H,29,31)/t21-/m0/s1
InChIKeyANRJIRNMBIXXJR-NRFANRHFSA-N
MW446.44 g/mol
LogP5.12
Rot. Bonds6

About N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 59253034) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID59253034
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1CC(C)(F)F
InChIInChI=1S/C24H22F4N2O2/c1-13-19(22(31)29-21(14-9-10-14)15-5-3-6-16(25)11-15)17-7-4-8-18(26)20(17)23(32)30(13)12-24(2,27)28/h3-8,11,14,21H,9-10,12H2,1-2H3,(H,29,31)/t21-/m0/s1
InChIKeyANRJIRNMBIXXJR-NRFANRHFSA-N
XLogP5.12
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926
2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 143917106
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
CID 67295722
N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
CID 75165211

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 59253034) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1CC(C)(F)F.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is ANRJIRNMBIXXJR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-13-19(22(31)29-21(14-9-10-14)15-5-3-6-16(25)11-15)17-7-4-8-18(26)20(17)23(32)30(13)12-24(2,27)28/h3-8,11,14,21H,9-10,12H2,1-2H3,(H,29,31)/t21-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 59253034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).