2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H22ClF2N5O2 — CID 169249397

IUPAC2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1nc(N2CCCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c1Cl
InChIInChI=1S/C22H22ClF2N5O2/c1-11-16(14-10-15(31)17-13(29-14)4-7-27-19(17)20(26)32)21(28-12(2)18(11)23)30-8-3-5-22(24,25)6-9-30/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,26,32)(H,29,31)
InChIKeyIBPKNTBYKHVBQI-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.98
Rot. Bonds3

About 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249397) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249397
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1nc(N2CCCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c1Cl
InChIInChI=1S/C22H22ClF2N5O2/c1-11-16(14-10-15(31)17-13(29-14)4-7-27-19(17)20(26)32)21(28-12(2)18(11)23)30-8-3-5-22(24,25)6-9-30/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,26,32)(H,29,31)
InChIKeyIBPKNTBYKHVBQI-UHFFFAOYSA-N
XLogP3.98
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
CID 169249741
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021093
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane
CID 169256508
2-[6-(4,4-difluorocycloheptyl)spiro[2.5]octan-7-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021483
2-[6-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249780
2-(4-tert-butyl-2,3-difluoro-6-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256654
2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021214
2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021533
2-[2-[(4aS,7aS)-4a,7a-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-2-yl]quinolin-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249485
2-[6-(1-bicyclo[2.2.1]heptanyl)-5-chloro-2-methyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169257011
2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249098

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249397) is 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Cc1nc(N2CCCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c(C)c1Cl.
What is the InChIKey of 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is IBPKNTBYKHVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2/c1-11-16(14-10-15(31)17-13(29-14)4-7-27-19(17)20(26)32)21(28-12(2)18(11)23)30-8-3-5-22(24,25)6-9-30/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,26,32)(H,29,31).
What are the key properties of 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 461.90 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).