2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide

C23H23F2N3O4 — CID 155595138

IUPAC2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C23H23F2N3O4/c1-14-12-17(21(29)26-16-10-8-15(9-11-16)23(2,3)31)22(30)28(27-14)18-6-4-5-7-19(18)32-13-20(24)25/h4-12,20,31H,13H2,1-3H3,(H,26,29)
InChIKeyOJTWEFXGDSAZLJ-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.66
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide

2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 155595138) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
PubChem CID155595138
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C23H23F2N3O4/c1-14-12-17(21(29)26-16-10-8-15(9-11-16)23(2,3)31)22(30)28(27-14)18-6-4-5-7-19(18)32-13-20(24)25/h4-12,20,31H,13H2,1-3H3,(H,26,29)
InChIKeyOJTWEFXGDSAZLJ-UHFFFAOYSA-N
XLogP3.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one
CID 167667190
6-[2-(2,2-difluoroethoxy)phenyl]-2-methyl-5-oxo-N-[6-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]pyridazine-4-carboxamide
CID 163405251
N-[4-(2-cyanopropan-2-yl)phenyl]-6-[2-(2,2-difluoroethoxy)phenyl]-2-(oxetan-3-yl)-5-oxopyridazine-4-carboxamide
CID 163405170
N-[4-(2-hydroxypropan-2-yl)phenyl]-1-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 163405275
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 163405278
6-[2-(2,2-difluoroethoxy)phenyl]-5-oxo-2-(oxolan-3-yl)-N-[6-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]pyridazine-4-carboxamide
CID 163405204
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008834
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
2-ethoxy-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 35534339
N-(4-ethoxyphenyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685989
4-methoxy-1-(2-methylphenyl)-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8555016
2-(2-chlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide (CID 155595138) is 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2)c(=O)n(-c2ccccc2OCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The InChIKey is OJTWEFXGDSAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-14-12-17(21(29)26-16-10-8-15(9-11-16)23(2,3)31)22(30)28(27-14)18-6-4-5-7-19(18)32-13-20(24)25/h4-12,20,31H,13H2,1-3H3,(H,26,29).
What are the key properties of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 155595138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).