3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol

C25H28F2N4OS — CID 169124937

IUPAC3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
SMILESCS.Cc1c(-c2ccccc2)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C24H24F2N4O.CH4S/c1-17-20(23(31)27-19-11-6-3-7-12-19)22(30-15-8-13-24(25,26)14-16-30)29-28-21(17)18-9-4-2-5-10-18;1-2/h2-7,9-12H,8,13-16H2,1H3,(H,27,31);2H,1H3
InChIKeyRMGPQPCLZZUTJB-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.88
Rot. Bonds4

About 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol

3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol (PubChem CID 169124937) has the molecular formula C25H28F2N4OS and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
PubChem CID169124937
Molecular FormulaC25H28F2N4OS
Molecular Weight470.59 g/mol
Exact Mass470.20
IUPAC Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
SMILESCS.Cc1c(-c2ccccc2)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C24H24F2N4O.CH4S/c1-17-20(23(31)27-19-11-6-3-7-12-19)22(30-15-8-13-24(25,26)14-16-30)29-28-21(17)18-9-4-2-5-10-18;1-2/h2-7,9-12H,8,13-16H2,1H3,(H,27,31);2H,1H3
InChIKeyRMGPQPCLZZUTJB-UHFFFAOYSA-N
XLogP5.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651
3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
CID 176694240
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol
CID 176694719
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)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
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)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-pyridin-4-ylpyridine-3-carboxamide
CID 169124312
6-(4,4-difluoroazepan-1-yl)-4-methyl-5-N-(3-methylphenyl)pyridine-2,5-dicarboxamide
CID 169124576
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 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol (CID 169124937) is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol is CS.Cc1c(-c2ccccc2)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1ccccc1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol?
The InChIKey is RMGPQPCLZZUTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O.CH4S/c1-17-20(23(31)27-19-11-6-3-7-12-19)22(30-15-8-13-24(25,26)14-16-30)29-28-21(17)18-9-4-2-5-10-18;1-2/h2-7,9-12H,8,13-16H2,1H3,(H,27,31);2H,1H3.
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol?
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol has a molecular weight of 470.59 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol is sourced from PubChem (CID 169124937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).