2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C24H21F4N3O4 — CID 155012268

IUPAC2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC(CO)[C@H]1CCCO1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C24H21F4N3O4/c25-16-3-1-4-17(11-16)31-23(34)18(22(33)29-20(13-32)21-5-2-10-35-21)12-19(30-31)14-6-8-15(9-7-14)24(26,27)28/h1,3-4,6-9,11-12,20-21,32H,2,5,10,13H2,(H,29,33)/t20?,21-/m1/s1
InChIKeyCYAOKNXEJSMZGQ-BPGUCPLFSA-N
MW491.44 g/mol
LogP3.33
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 155012268) has the molecular formula C24H21F4N3O4 and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID155012268
Molecular FormulaC24H21F4N3O4
Molecular Weight491.44 g/mol
Exact Mass491.15
IUPAC Name2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC(CO)[C@H]1CCCO1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C24H21F4N3O4/c25-16-3-1-4-17(11-16)31-23(34)18(22(33)29-20(13-32)21-5-2-10-35-21)12-19(30-31)14-6-8-15(9-7-14)24(26,27)28/h1,3-4,6-9,11-12,20-21,32H,2,5,10,13H2,(H,29,33)/t20?,21-/m1/s1
InChIKeyCYAOKNXEJSMZGQ-BPGUCPLFSA-N
XLogP3.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 155012268) is 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(NC(CO)[C@H]1CCCO1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is CYAOKNXEJSMZGQ-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H21F4N3O4/c25-16-3-1-4-17(11-16)31-23(34)18(22(33)29-20(13-32)21-5-2-10-35-21)12-19(30-31)14-6-8-15(9-7-14)24(26,27)28/h1,3-4,6-9,11-12,20-21,32H,2,5,10,13H2,(H,29,33)/t20?,21-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 155012268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).