2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H22F5N3O2 — CID 178085513

IUPAC2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCCc1c([C@H]2C[C@](C)(C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H22F5N3O2/c1-3-11-12(4-5-15(25)20(11)26)13-9-23(2,24(27,28)29)10-14(13)17-8-18(33)19-16(32-17)6-7-31-21(19)22(30)34/h4-8,13-14H,3,9-10H2,1-2H3,(H2,30,34)(H,32,33)/t13-,14+,23+/m1/s1
InChIKeyYBTOBZXHHMBKFU-XXAQJILISA-N
MW479.45 g/mol
LogP5.09
Rot. Bonds4

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

2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085513) has the molecular formula C24H22F5N3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178085513
Molecular FormulaC24H22F5N3O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCCc1c([C@H]2C[C@](C)(C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H22F5N3O2/c1-3-11-12(4-5-15(25)20(11)26)13-9-23(2,24(27,28)29)10-14(13)17-8-18(33)19-16(32-17)6-7-31-21(19)22(30)34/h4-8,13-14H,3,9-10H2,1-2H3,(H2,30,34)(H,32,33)/t13-,14+,23+/m1/s1
InChIKeyYBTOBZXHHMBKFU-XXAQJILISA-N
XLogP5.09
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192627
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-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193328
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-[(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-[(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,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085571
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192813
2-[(2R,3S,4S,5R)-3-(2-cyclopropyl-3,4-difluorophenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996343

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 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) is 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CCc1c([C@H]2C[C@](C)(C(F)(F)F)C[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is YBTOBZXHHMBKFU-XXAQJILISA-N. The full InChI is InChI=1S/C24H22F5N3O2/c1-3-11-12(4-5-15(25)20(11)26)13-9-23(2,24(27,28)29)10-14(13)17-8-18(33)19-16(32-17)6-7-31-21(19)22(30)34/h4-8,13-14H,3,9-10H2,1-2H3,(H2,30,34)(H,32,33)/t13-,14+,23+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).