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

C22H19F4N3O4 — CID 155595203

IUPACN-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)c(F)c1
InChIInChI=1S/C22H19F4N3O4/c1-21(2,32)13-7-8-16(15(23)11-13)28-19(30)14-9-10-27-29(20(14)31)17-5-3-4-6-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30)
InChIKeyWOWYTFBDGFBMEC-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.79
Rot. Bonds6

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

N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide (PubChem CID 155595203) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide
PubChem CID155595203
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC NameN-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)c(F)c1
InChIInChI=1S/C22H19F4N3O4/c1-21(2,32)13-7-8-16(15(23)11-13)28-19(30)14-9-10-27-29(20(14)31)17-5-3-4-6-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30)
InChIKeyWOWYTFBDGFBMEC-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 N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide (CID 155595203) is N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide is CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)c(F)c1.
What is the InChIKey of N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide?
The InChIKey is WOWYTFBDGFBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-21(2,32)13-7-8-16(15(23)11-13)28-19(30)14-9-10-27-29(20(14)31)17-5-3-4-6-18(17)33-12-22(24,25)26/h3-11,32H,12H2,1-2H3,(H,28,30).
What are the key properties of N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide?
N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-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 N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 155595203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).