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

C25H29F2N5O — CID 169124775

IUPAC2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cn1
InChIInChI=1S/C25H29F2N5O/c1-4-32-16-19(14-29-32)21-15-28-23(31-11-6-9-25(26,27)10-12-31)22(18(21)3)24(33)30-20-8-5-7-17(2)13-20/h5,7-8,13-16H,4,6,9-12H2,1-3H3,(H,30,33)
InChIKeyCAXZTTJXFHWAFQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.46
Rot. Bonds5

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

2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide (PubChem CID 169124775) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
PubChem CID169124775
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cn1
InChIInChI=1S/C25H29F2N5O/c1-4-32-16-19(14-29-32)21-15-28-23(31-11-6-9-25(26,27)10-12-31)22(18(21)3)24(33)30-20-8-5-7-17(2)13-20/h5,7-8,13-16H,4,6,9-12H2,1-3H3,(H,30,33)
InChIKeyCAXZTTJXFHWAFQ-UHFFFAOYSA-N
XLogP5.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887
2-(4,4-difluoroazepan-1-yl)-5-[4-(difluoromethyl)phenyl]-4-methyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169124056
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124791
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651
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)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169123723

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide (CID 169124775) is 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide is CCn1cc(-c2cnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
The InChIKey is CAXZTTJXFHWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O/c1-4-32-16-19(14-29-32)21-15-28-23(31-11-6-9-25(26,27)10-12-31)22(18(21)3)24(33)30-20-8-5-7-17(2)13-20/h5,7-8,13-16H,4,6,9-12H2,1-3H3,(H,30,33).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).