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

C22H27F2N3O2 — CID 178021670

IUPAC2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CCCC[C@H]3[C@@H]3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C22H27F2N3O2/c23-22(24)9-3-4-13(7-10-22)14-5-1-2-6-15(14)17-12-18(28)19-16(27-17)8-11-26-20(19)21(25)29/h8,11-15H,1-7,9-10H2,(H2,25,29)(H,27,28)/t13-,14+,15-/m1/s1
InChIKeyJPBYVOVXSLXDMQ-QLFBSQMISA-N
MW403.47 g/mol
LogP4.51
Rot. Bonds3

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

2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021670) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021670
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CCCC[C@H]3[C@@H]3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C22H27F2N3O2/c23-22(24)9-3-4-13(7-10-22)14-5-1-2-6-15(14)17-12-18(28)19-16(27-17)8-11-26-20(19)21(25)29/h8,11-15H,1-7,9-10H2,(H2,25,29)(H,27,28)/t13-,14+,15-/m1/s1
InChIKeyJPBYVOVXSLXDMQ-QLFBSQMISA-N
XLogP4.51
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021670) is 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c([C@@H]3CCCC[C@H]3[C@@H]3CCCC(F)(F)CC3)cc(=O)c12.
What is the InChIKey of 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is JPBYVOVXSLXDMQ-QLFBSQMISA-N. The full InChI is InChI=1S/C22H27F2N3O2/c23-22(24)9-3-4-13(7-10-22)14-5-1-2-6-15(14)17-12-18(28)19-16(27-17)8-11-26-20(19)21(25)29/h8,11-15H,1-7,9-10H2,(H2,25,29)(H,27,28)/t13-,14+,15-/m1/s1.
What are the key properties of 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).