2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H25F2N3O3 — CID 178085714

IUPAC2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c(C2CC(C)(C)CCC2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H25F2N3O3/c1-24(2)8-6-12(14(11-24)13-4-5-15(25)20(26)22(13)32-3)17-10-18(30)19-16(29-17)7-9-28-21(19)23(27)31/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H2,27,31)(H,29,30)
InChIKeySKPIKXUGPZOQFV-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.39
Rot. Bonds4

About 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085714) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178085714
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c(C2CC(C)(C)CCC2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H25F2N3O3/c1-24(2)8-6-12(14(11-24)13-4-5-15(25)20(26)22(13)32-3)17-10-18(30)19-16(29-17)7-9-28-21(19)23(27)31/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H2,27,31)(H,29,30)
InChIKeySKPIKXUGPZOQFV-UHFFFAOYSA-N
XLogP4.39
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085430
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
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
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996397
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-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192627
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-[2-(4,4-difluorocycloheptyl)-5,5-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021429
2-[3-(2-cyclopropyl-3,4-difluorophenyl)-5-methyloxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996323

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178085714) is 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c(C2CC(C)(C)CCC2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is SKPIKXUGPZOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-24(2)8-6-12(14(11-24)13-4-5-15(25)20(26)22(13)32-3)17-10-18(30)19-16(29-17)7-9-28-21(19)23(27)31/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H2,27,31)(H,29,30).
What are the key properties of 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).