2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H25F2N3O2 — CID 177192627

IUPAC2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCCc1c([C@H]2C[C@H](C)CC[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H25F2N3O2/c1-3-13-14(6-7-17(25)22(13)26)16-10-12(2)4-5-15(16)19-11-20(30)21-18(29-19)8-9-28-23(21)24(27)31/h6-9,11-12,15-16H,3-5,10H2,1-2H3,(H2,27,31)(H,29,30)/t12-,15+,16-/m1/s1
InChIKeyIMBAYESHHHBIBJ-UHOFOFEASA-N
MW425.48 g/mol
LogP4.55
Rot. Bonds4

About 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192627) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177192627
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCCc1c([C@H]2C[C@H](C)CC[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H25F2N3O2/c1-3-13-14(6-7-17(25)22(13)26)16-10-12(2)4-5-15(16)19-11-20(30)21-18(29-19)8-9-28-23(21)24(27)31/h6-9,11-12,15-16H,3-5,10H2,1-2H3,(H2,27,31)(H,29,30)/t12-,15+,16-/m1/s1
InChIKeyIMBAYESHHHBIBJ-UHOFOFEASA-N
XLogP4.55
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[3-(2-cyclopropyl-3,4-difluorophenyl)-5-methyloxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996323
2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085714
2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193328
2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193271
1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192813
2-chloro-1-fluoro-3-methoxybenzene;2-(3-methylcyclopentyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085740
1-chloro-2,3-difluorobenzene;2-(3-ethylcyclohexyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192269
2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085538
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-[(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-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192627) is 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CCc1c([C@H]2C[C@H](C)CC[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is IMBAYESHHHBIBJ-UHOFOFEASA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-3-13-14(6-7-17(25)22(13)26)16-10-12(2)4-5-15(16)19-11-20(30)21-18(29-19)8-9-28-23(21)24(27)31/h6-9,11-12,15-16H,3-5,10H2,1-2H3,(H2,27,31)(H,29,30)/t12-,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).