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

C21H25F2N3O2 — CID 178021093

IUPAC2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CCCCC3C3CCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C21H25F2N3O2/c22-21(23)8-5-12(6-9-21)13-3-1-2-4-14(13)16-11-17(27)18-15(26-16)7-10-25-19(18)20(24)28/h7,10-14H,1-6,8-9H2,(H2,24,28)(H,26,27)/t13?,14-/m1/s1
InChIKeyJGIHUCMTYOVQQL-ARLHGKGLSA-N
MW389.45 g/mol
LogP4.12
Rot. Bonds3

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

2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021093) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021093
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CCCCC3C3CCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C21H25F2N3O2/c22-21(23)8-5-12(6-9-21)13-3-1-2-4-14(13)16-11-17(27)18-15(26-16)7-10-25-19(18)20(24)28/h7,10-14H,1-6,8-9H2,(H2,24,28)(H,26,27)/t13?,14-/m1/s1
InChIKeyJGIHUCMTYOVQQL-ARLHGKGLSA-N
XLogP4.12
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
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-[4-(4,4-difluorocyclohexyl)-3-bicyclo[4.1.0]heptanyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021669
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-[(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-[(4R)-2-cyclohexyl-4-ethyl-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021191
2-[2-[(3,3-difluorocyclobutyl)methyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021263
2-[(1R,2S,4S)-2-(4,4-difluorocyclohexyl)-4-ethylcyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021527

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021093) is 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c([C@@H]3CCCCC3C3CCC(F)(F)CC3)cc(=O)c12.
What is the InChIKey of 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is JGIHUCMTYOVQQL-ARLHGKGLSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c22-21(23)8-5-12(6-9-21)13-3-1-2-4-14(13)16-11-17(27)18-15(26-16)7-10-25-19(18)20(24)28/h7,10-14H,1-6,8-9H2,(H2,24,28)(H,26,27)/t13?,14-/m1/s1.
What are the key properties of 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).