3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid

C22H20F2N4O3 — CID 169264282

IUPAC3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H20F2N4O3/c23-22(24)7-3-10-28(11-8-22)19-17(13-14-5-2-9-25-18(14)27-19)20(29)26-16-6-1-4-15(12-16)21(30)31/h1-2,4-6,9,12-13H,3,7-8,10-11H2,(H,26,29)(H,30,31)
InChIKeyZQLBPFJUZRPWQV-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.21
Rot. Bonds4

About 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid

3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid (PubChem CID 169264282) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
PubChem CID169264282
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H20F2N4O3/c23-22(24)7-3-10-28(11-8-22)19-17(13-14-5-2-9-25-18(14)27-19)20(29)26-16-6-1-4-15(12-16)21(30)31/h1-2,4-6,9,12-13H,3,7-8,10-11H2,(H,26,29)(H,30,31)
InChIKeyZQLBPFJUZRPWQV-UHFFFAOYSA-N
XLogP4.21
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264411
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid (CID 169264282) is 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is ZQLBPFJUZRPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c23-22(24)7-3-10-28(11-8-22)19-17(13-14-5-2-9-25-18(14)27-19)20(29)26-16-6-1-4-15(12-16)21(30)31/h1-2,4-6,9,12-13H,3,7-8,10-11H2,(H,26,29)(H,30,31).
What are the key properties of 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid?
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 426.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 169264282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).