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

C26H28F2N4O — CID 169124316

IUPAC3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
SMILESCc1ccc(-c2nnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C26H28F2N4O/c1-17-8-10-20(11-9-17)23-19(3)22(25(33)29-21-7-4-6-18(2)16-21)24(31-30-23)32-14-5-12-26(27,28)13-15-32/h4,6-11,16H,5,12-15H2,1-3H3,(H,29,33)
InChIKeyCTNAQWVBDGDYRI-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.95
Rot. Bonds4

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

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide (PubChem CID 169124316) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
PubChem CID169124316
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
SMILESCc1ccc(-c2nnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C26H28F2N4O/c1-17-8-10-20(11-9-17)23-19(3)22(25(33)29-21-7-4-6-18(2)16-21)24(31-30-23)32-14-5-12-26(27,28)13-15-32/h4,6-11,16H,5,12-15H2,1-3H3,(H,29,33)
InChIKeyCTNAQWVBDGDYRI-UHFFFAOYSA-N
XLogP5.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.95
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
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
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
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
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
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
CID 176694240
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
2-(4,4-difluoroazepan-1-yl)-5-[4-(difluoromethyl)phenyl]-4-methyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169124056

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide (CID 169124316) is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide is Cc1ccc(-c2nnc(N3CCCC(F)(F)CC3)c(C(=O)Nc3cccc(C)c3)c2C)cc1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide?
The InChIKey is CTNAQWVBDGDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O/c1-17-8-10-20(11-9-17)23-19(3)22(25(33)29-21-7-4-6-18(2)16-21)24(31-30-23)32-14-5-12-26(27,28)13-15-32/h4,6-11,16H,5,12-15H2,1-3H3,(H,29,33).
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide?
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 169124316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).