2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H25F4N3O2 — CID 178021533

IUPAC2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(C3CC(F)(F)CCC3[C@H]3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C22H25F4N3O2/c23-21(24)6-1-2-12(3-7-21)13-4-8-22(25,26)11-14(13)16-10-17(30)18-15(29-16)5-9-28-19(18)20(27)31/h5,9-10,12-14H,1-4,6-8,11H2,(H2,27,31)(H,29,30)/t12-,13?,14?/m0/s1
InChIKeyLAJBDHBCLUEOTN-HSBZDZAISA-N
MW439.45 g/mol
LogP4.76
Rot. Bonds3

About 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021533) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021533
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(C3CC(F)(F)CCC3[C@H]3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C22H25F4N3O2/c23-21(24)6-1-2-12(3-7-21)13-4-8-22(25,26)11-14(13)16-10-17(30)18-15(29-16)5-9-28-19(18)20(27)31/h5,9-10,12-14H,1-4,6-8,11H2,(H2,27,31)(H,29,30)/t12-,13?,14?/m0/s1
InChIKeyLAJBDHBCLUEOTN-HSBZDZAISA-N
XLogP4.76
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[6-(4,4-difluorocycloheptyl)spiro[2.5]octan-7-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021483
2-[2-(4,4-difluorocycloheptyl)-5,5-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021429
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021093
2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021151
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,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021425
2-[4-(4,4-difluorocyclohexyl)-3-bicyclo[4.1.0]heptanyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021669
2-[2-[(3,3-difluorocyclobutyl)methyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021263
2-[(4R)-2-cyclohexyl-4-ethyl-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021191
2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
CID 177193245

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021533) is 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c(C3CC(F)(F)CCC3[C@H]3CCCC(F)(F)CC3)cc(=O)c12.
What is the InChIKey of 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is LAJBDHBCLUEOTN-HSBZDZAISA-N. The full InChI is InChI=1S/C22H25F4N3O2/c23-21(24)6-1-2-12(3-7-21)13-4-8-22(25,26)11-14(13)16-10-17(30)18-15(29-16)5-9-28-19(18)20(27)31/h5,9-10,12-14H,1-4,6-8,11H2,(H2,27,31)(H,29,30)/t12-,13?,14?/m0/s1.
What are the key properties of 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).