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

C25H29F4N3O2 — CID 178021619

IUPAC2-[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
SMILESC[C@@]12CC(C3CCC(F)(F)CC3c3cc(=O)c4c(C(N)=O)nccc4[nH]3)C[C@]1(C)CC(F)(F)C2
InChIInChI=1S/C25H29F4N3O2/c1-22-8-13(9-23(22,2)12-25(28,29)11-22)14-3-5-24(26,27)10-15(14)17-7-18(33)19-16(32-17)4-6-31-20(19)21(30)34/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H2,30,34)(H,32,33)/t13?,14?,15?,22-,23+
InChIKeyJFTXNXASGDZJCL-OSHGYBECSA-N
MW479.52 g/mol
LogP5.39
Rot. Bonds3

About 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

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 (PubChem CID 178021619) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178021619
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name2-[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
SMILESC[C@@]12CC(C3CCC(F)(F)CC3c3cc(=O)c4c(C(N)=O)nccc4[nH]3)C[C@]1(C)CC(F)(F)C2
InChIInChI=1S/C25H29F4N3O2/c1-22-8-13(9-23(22,2)12-25(28,29)11-22)14-3-5-24(26,27)10-15(14)17-7-18(33)19-16(32-17)4-6-31-20(19)21(30)34/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H2,30,34)(H,32,33)/t13?,14?,15?,22-,23+
InChIKeyJFTXNXASGDZJCL-OSHGYBECSA-N
XLogP5.39
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021151
2-[2-(4,4-difluorocycloheptyl)-5,5-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021429
2-[6-(4,4-difluorocycloheptyl)spiro[2.5]octan-7-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021483
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021093
2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021425
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
2-[2-[(3,3-difluorocyclobutyl)methyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021263
2-[4-(4,4-difluorocyclohexyl)-3-bicyclo[4.1.0]heptanyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021669
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-(3,3-difluoro-5-methylcyclohexyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193358

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CC(C3CCC(F)(F)CC3c3cc(=O)c4c(C(N)=O)nccc4[nH]3)C[C@]1(C)CC(F)(F)C2.
What is the InChIKey of 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?
The InChIKey is JFTXNXASGDZJCL-OSHGYBECSA-N. The full InChI is InChI=1S/C25H29F4N3O2/c1-22-8-13(9-23(22,2)12-25(28,29)11-22)14-3-5-24(26,27)10-15(14)17-7-18(33)19-16(32-17)4-6-31-20(19)21(30)34/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H2,30,34)(H,32,33)/t13?,14?,15?,22-,23+.
What are the key properties of 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?
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 has a molecular weight of 479.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178021619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).