2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H18ClF4N3O3 — CID 178085538

IUPAC2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1Cl
InChIInChI=1S/C22H18ClF4N3O3/c1-33-20-10(2-3-13(24)18(20)23)11-6-9(22(25,26)27)7-12(11)15-8-16(31)17-14(30-15)4-5-29-19(17)21(28)32/h2-5,8-9,11-12H,6-7H2,1H3,(H2,28,32)(H,30,31)/t9-,11-,12+/m1/s1
InChIKeyOWACMHLSRQALMU-JLLWLGSASA-N
MW483.85 g/mol
LogP4.66
Rot. Bonds4

About 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085538) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178085538
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC Name2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1Cl
InChIInChI=1S/C22H18ClF4N3O3/c1-33-20-10(2-3-13(24)18(20)23)11-6-9(22(25,26)27)7-12(11)15-8-16(31)17-14(30-15)4-5-29-19(17)21(28)32/h2-5,8-9,11-12H,6-7H2,1H3,(H2,28,32)(H,30,31)/t9-,11-,12+/m1/s1
InChIKeyOWACMHLSRQALMU-JLLWLGSASA-N
XLogP4.66
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193271
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,5R)-2-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085739
2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085714
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-chloro-1-fluoro-3-methoxybenzene;2-(3-methylcyclopentyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085740
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-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996253
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,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085513
2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996364
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-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178085538) is 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c([C@H]2C[C@@H](C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1Cl.
What is the InChIKey of 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is OWACMHLSRQALMU-JLLWLGSASA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c1-33-20-10(2-3-13(24)18(20)23)11-6-9(22(25,26)27)7-12(11)15-8-16(31)17-14(30-15)4-5-29-19(17)21(28)32/h2-5,8-9,11-12H,6-7H2,1H3,(H2,28,32)(H,30,31)/t9-,11-,12+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 483.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).