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

C23H22F3N3O4 — CID 155595149

IUPAC2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C23H22F3N3O4/c1-13-10-15(21(30)27-17-9-8-14(11-16(17)24)23(2,3)32)22(31)29(28-13)18-6-4-5-7-19(18)33-12-20(25)26/h4-11,20,32H,12H2,1-3H3,(H,27,30)
InChIKeyAVPRUJACWAZLHN-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.80
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 155595149) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
PubChem CID155595149
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C23H22F3N3O4/c1-13-10-15(21(30)27-17-9-8-14(11-16(17)24)23(2,3)32)22(31)29(28-13)18-6-4-5-7-19(18)33-12-20(25)26/h4-11,20,32H,12H2,1-3H3,(H,27,30)
InChIKeyAVPRUJACWAZLHN-UHFFFAOYSA-N
XLogP3.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide (CID 155595149) is 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-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-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The InChIKey is AVPRUJACWAZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-13-10-15(21(30)27-17-9-8-14(11-16(17)24)23(2,3)32)22(31)29(28-13)18-6-4-5-7-19(18)33-12-20(25)26/h4-11,20,32H,12H2,1-3H3,(H,27,30).
What are the key properties of 2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide?
2-[2-(2,2-difluoroethoxy)phenyl]-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.80, 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-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 155595149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).