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

C22H25F4N3O2 — CID 178021214

IUPAC2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CCC3C3CCCC(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-/m1/s1
InChIKeyLAJBDHBCLUEOTN-JXQTWKCFSA-N
MW439.45 g/mol
LogP4.76
Rot. Bonds3

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

2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021214) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021214
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CCC3C3CCCC(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-/m1/s1
InChIKeyLAJBDHBCLUEOTN-JXQTWKCFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021214) is 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CCC3C3CCCC(F)(F)CC3)cc(=O)c12.
What is the InChIKey of 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is LAJBDHBCLUEOTN-JXQTWKCFSA-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-/m1/s1.
What are the key properties of 2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R)-2-(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-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).