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

C25H23F4N3O2 — CID 178085545

IUPAC2-[(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
SMILESCc1cc([C@@H]2[C@@H]3CCC(F)(F)[C@@H]3C[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c(F)c1F
InChIInChI=1S/C25H23F4N3O2/c1-10-7-13(11(2)22(27)21(10)26)19-12-3-5-25(28,29)15(12)8-14(19)17-9-18(33)20-16(32-17)4-6-31-23(20)24(30)34/h4,6-7,9,12,14-15,19H,3,5,8H2,1-2H3,(H2,30,34)(H,32,33)/t12-,14+,15-,19+/m1/s1
InChIKeyGZGMESVOKHFPJB-JUIVLLAYSA-N
MW473.47 g/mol
LogP4.85
Rot. Bonds3

About 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

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 (PubChem CID 178085545) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID178085545
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Name2-[(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
SMILESCc1cc([C@@H]2[C@@H]3CCC(F)(F)[C@@H]3C[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c(F)c1F
InChIInChI=1S/C25H23F4N3O2/c1-10-7-13(11(2)22(27)21(10)26)19-12-3-5-25(28,29)15(12)8-14(19)17-9-18(33)20-16(32-17)4-6-31-23(20)24(30)34/h4,6-7,9,12,14-15,19H,3,5,8H2,1-2H3,(H2,30,34)(H,32,33)/t12-,14+,15-,19+/m1/s1
InChIKeyGZGMESVOKHFPJB-JUIVLLAYSA-N
XLogP4.85
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[4-(4,4-difluorocyclohexyl)-3-bicyclo[4.1.0]heptanyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021669
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021093
2-[2-[(3aS,6aR)-5,5-difluoro-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pentalen-2-yl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021619
2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021214
2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021533
2-[(4R)-2-cyclohexyl-4-ethyl-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021191
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)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
2-[2-(4,4-difluorocycloheptyl)-5,5-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021429
2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H]2[C@@H]3CCC(F)(F)[C@@H]3C[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is GZGMESVOKHFPJB-JUIVLLAYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-10-7-13(11(2)22(27)21(10)26)19-12-3-5-25(28,29)15(12)8-14(19)17-9-18(33)20-16(32-17)4-6-31-23(20)24(30)34/h4,6-7,9,12,14-15,19H,3,5,8H2,1-2H3,(H2,30,34)(H,32,33)/t12-,14+,15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.47 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178085545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).