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

C22H19F4N3O4 — CID 155595198

IUPAC2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H19F4N3O4/c1-21(2,32)13-3-6-15(7-4-13)28-19(30)16-9-10-27-29(20(16)31)17-8-5-14(23)11-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30)
InChIKeyFVPXAJSVYUMOEP-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.79
Rot. Bonds6

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

2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide (PubChem CID 155595198) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide
PubChem CID155595198
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H19F4N3O4/c1-21(2,32)13-3-6-15(7-4-13)28-19(30)16-9-10-27-29(20(16)31)17-8-5-14(23)11-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30)
InChIKeyFVPXAJSVYUMOEP-UHFFFAOYSA-N
XLogP3.79
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide (CID 155595198) is 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide is CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)cc1.
What is the InChIKey of 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide?
The InChIKey is FVPXAJSVYUMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-21(2,32)13-3-6-15(7-4-13)28-19(30)16-9-10-27-29(20(16)31)17-8-5-14(23)11-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide?
2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 465.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 155595198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).