2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol

C21H19F4N3O3 — CID 177193245

IUPAC2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
SMILESNC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12.Oc1cccc(F)c1F
InChIInChI=1S/C15H15F2N3O2.C6H4F2O/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(9)6(4)8/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3,9H/t8-;/m0./s1
InChIKeyGWLAHVMOWAJLSY-QRPNPIFTSA-N
MW437.39 g/mol
LogP3.99
Rot. Bonds2

About 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol

2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol (PubChem CID 177193245) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol.

Molecular Properties

Compound Name2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
PubChem CID177193245
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
SMILESNC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12.Oc1cccc(F)c1F
InChIInChI=1S/C15H15F2N3O2.C6H4F2O/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(9)6(4)8/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3,9H/t8-;/m0./s1
InChIKeyGWLAHVMOWAJLSY-QRPNPIFTSA-N
XLogP3.99
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol?
The IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol (CID 177193245) is 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol.
What is the SMILES notation for 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol?
The canonical SMILES for 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol is NC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12.Oc1cccc(F)c1F.
What is the InChIKey of 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol?
The InChIKey is GWLAHVMOWAJLSY-QRPNPIFTSA-N. The full InChI is InChI=1S/C15H15F2N3O2.C6H4F2O/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(9)6(4)8/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3,9H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol?
2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol has a molecular weight of 437.39 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol is sourced from PubChem (CID 177193245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).