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

C20H21F2N5O — CID 169124651

IUPAC6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C#N)c2C)c1
InChIInChI=1S/C20H21F2N5O/c1-13-5-3-6-15(11-13)24-19(28)17-14(2)16(12-23)25-26-18(17)27-9-4-7-20(21,22)8-10-27/h3,5-6,11H,4,7-10H2,1-2H3,(H,24,28)
InChIKeyIAXUFRYXBQSKCF-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.84
Rot. Bonds3

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

6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide (PubChem CID 169124651) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
PubChem CID169124651
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C#N)c2C)c1
InChIInChI=1S/C20H21F2N5O/c1-13-5-3-6-15(11-13)24-19(28)17-14(2)16(12-23)25-26-18(17)27-9-4-7-20(21,22)8-10-27/h3,5-6,11H,4,7-10H2,1-2H3,(H,24,28)
InChIKeyIAXUFRYXBQSKCF-UHFFFAOYSA-N
XLogP3.84
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169123723
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
6-(4,4-difluoroazepan-1-yl)-4-methyl-5-N-(3-methylphenyl)pyridine-2,5-dicarboxamide
CID 169124576
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
CID 169124937
2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124775
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124791
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
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 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide?
The IUPAC name of 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide (CID 169124651) is 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide is Cc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C#N)c2C)c1.
What is the InChIKey of 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide?
The InChIKey is IAXUFRYXBQSKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-13-5-3-6-15(11-13)24-19(28)17-14(2)16(12-23)25-26-18(17)27-9-4-7-20(21,22)8-10-27/h3,5-6,11H,4,7-10H2,1-2H3,(H,24,28).
What are the key properties of 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide?
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 169124651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).