2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide

C22H22F2N4O3S — CID 169264429

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3cnccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H22F2N4O3S/c1-32(30,31)17-5-2-4-16(13-17)26-21(29)18-12-15-14-25-9-6-19(15)27-20(18)28-10-3-7-22(23,24)8-11-28/h2,4-6,9,12-14H,3,7-8,10-11H2,1H3,(H,26,29)
InChIKeyHFMLHQZVCFTIFL-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.91
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide (PubChem CID 169264429) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide
PubChem CID169264429
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3cnccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H22F2N4O3S/c1-32(30,31)17-5-2-4-16(13-17)26-21(29)18-12-15-14-25-9-6-19(15)27-20(18)28-10-3-7-22(23,24)8-11-28/h2,4-6,9,12-14H,3,7-8,10-11H2,1H3,(H,26,29)
InChIKeyHFMLHQZVCFTIFL-UHFFFAOYSA-N
XLogP3.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide (CID 169264429) is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc3cnccc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide?
The InChIKey is HFMLHQZVCFTIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-32(30,31)17-5-2-4-16(13-17)26-21(29)18-12-15-14-25-9-6-19(15)27-20(18)28-10-3-7-22(23,24)8-11-28/h2,4-6,9,12-14H,3,7-8,10-11H2,1H3,(H,26,29).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 169264429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).