N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide

C17H10F2N4O2 — CID 95771522

IUPACN-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESN#C[C@@H](NC(=O)c1n[nH]c2ccccc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H10F2N4O2/c18-9-5-6-10(12(19)7-9)14(8-20)21-17(25)15-16(24)11-3-1-2-4-13(11)22-23-15/h1-7,14H,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyRBFXILNZLKBCGM-CQSZACIVSA-N
MW340.29 g/mol
LogP2.20
Rot. Bonds3

About N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide

N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 95771522) has the molecular formula C17H10F2N4O2 and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID95771522
Molecular FormulaC17H10F2N4O2
Molecular Weight340.29 g/mol
Exact Mass340.08
IUPAC NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESN#C[C@@H](NC(=O)c1n[nH]c2ccccc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H10F2N4O2/c18-9-5-6-10(12(19)7-9)14(8-20)21-17(25)15-16(24)11-3-1-2-4-13(11)22-23-15/h1-7,14H,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyRBFXILNZLKBCGM-CQSZACIVSA-N
XLogP2.20
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95237426
N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-[3-[1-(2,4-difluorophenyl)ethylamino]-3-oxopropyl]-1H-indazole-3-carboxamide
CID 170858789
N-[cyano-(2,4-difluorophenyl)methyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 56536900
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide
CID 110004538
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 95618021
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 86971927
2-(2-fluorophenyl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 170858350
3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 56516161
3-(benzenesulfonamido)-N-[cyano-(2,4-difluorophenyl)methyl]benzamide
CID 56585745
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 56584612

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide (CID 95771522) is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide is N#C[C@@H](NC(=O)c1n[nH]c2ccccc2c1=O)c1ccc(F)cc1F.
What is the InChIKey of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is RBFXILNZLKBCGM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H10F2N4O2/c18-9-5-6-10(12(19)7-9)14(8-20)21-17(25)15-16(24)11-3-1-2-4-13(11)22-23-15/h1-7,14H,(H,21,25)(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide?
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 340.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 95771522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).