2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H22F3N3O2 — CID 177193328

IUPAC2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1c([C@@H]2C[C@](C)(F)CC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H22F3N3O2/c1-11-12(3-4-15(24)20(11)25)14-10-23(2,26)7-5-13(14)17-9-18(30)19-16(29-17)6-8-28-21(19)22(27)31/h3-4,6,8-9,13-14H,5,7,10H2,1-2H3,(H2,27,31)(H,29,30)/t13-,14+,23-/m1/s1
InChIKeyZZHDNIASQSVHCH-XMQCVEROSA-N
MW429.44 g/mol
LogP4.39
Rot. Bonds3

About 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177193328) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177193328
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1c([C@@H]2C[C@](C)(F)CC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H22F3N3O2/c1-11-12(3-4-15(24)20(11)25)14-10-23(2,26)7-5-13(14)17-9-18(30)19-16(29-17)6-8-28-21(19)22(27)31/h3-4,6,8-9,13-14H,5,7,10H2,1-2H3,(H2,27,31)(H,29,30)/t13-,14+,23-/m1/s1
InChIKeyZZHDNIASQSVHCH-XMQCVEROSA-N
XLogP4.39
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085714
2-[(1R,2R,5R)-2-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085739
2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085513
1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192813
2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192627
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-[(3R,4R,6R)-4-(7-fluoro-1,3-dihydro-2-benzofuran-4-yl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996390
2-[(2R,3R,3aS,6aR)-3-(3,4-difluoro-2,5-dimethylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085545
2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
CID 177193245
2-[3-(2-cyclopropyl-3,4-difluorophenyl)-5-methyloxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996323
2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085430
2-[(3S,4R)-2-(3,4-difluoro-2-methoxyphenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085569

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177193328) is 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Cc1c([C@@H]2C[C@](C)(F)CC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is ZZHDNIASQSVHCH-XMQCVEROSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-11-12(3-4-15(24)20(11)25)14-10-23(2,26)7-5-13(14)17-9-18(30)19-16(29-17)6-8-28-21(19)22(27)31/h3-4,6,8-9,13-14H,5,7,10H2,1-2H3,(H2,27,31)(H,29,30)/t13-,14+,23-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177193328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).