5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide

C21H21ClF2N4O — CID 169123723

IUPAC5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C#N)c(Cl)c2C)c1
InChIInChI=1S/C21H21ClF2N4O/c1-13-5-3-6-15(11-13)26-20(29)17-14(2)18(22)16(12-25)27-19(17)28-9-4-7-21(23,24)8-10-28/h3,5-6,11H,4,7-10H2,1-2H3,(H,26,29)
InChIKeyMKUSNFPQQPABEN-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.10
Rot. Bonds3

About 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide

5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide (PubChem CID 169123723) has the molecular formula C21H21ClF2N4O and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
PubChem CID169123723
Molecular FormulaC21H21ClF2N4O
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C#N)c(Cl)c2C)c1
InChIInChI=1S/C21H21ClF2N4O/c1-13-5-3-6-15(11-13)26-20(29)17-14(2)18(22)16(12-25)27-19(17)28-9-4-7-21(23,24)8-10-28/h3,5-6,11H,4,7-10H2,1-2H3,(H,26,29)
InChIKeyMKUSNFPQQPABEN-UHFFFAOYSA-N
XLogP5.10
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
6-(4,4-difluoroazepan-1-yl)-4-methyl-5-N-(3-methylphenyl)pyridine-2,5-dicarboxamide
CID 169124576
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124791
strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169123983
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124775
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-pyridin-4-ylpyridine-3-carboxamide
CID 169124312
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide (CID 169123723) is 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide is Cc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C#N)c(Cl)c2C)c1.
What is the InChIKey of 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The InChIKey is MKUSNFPQQPABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O/c1-13-5-3-6-15(11-13)26-20(29)17-14(2)18(22)16(12-25)27-19(17)28-9-4-7-21(23,24)8-10-28/h3,5-6,11H,4,7-10H2,1-2H3,(H,26,29).
What are the key properties of 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 169123723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).