6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

C20H13ClF5N3O3 — CID 175383176

IUPAC6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESO=C(NC(F)[C@H](O)C(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H13ClF5N3O3/c21-10-3-1-9(2-4-10)15-8-14(19(31)27-18(26)16(30)17(24)25)20(32)29(28-15)13-6-11(22)5-12(23)7-13/h1-8,16-18,30H,(H,27,31)/t16-,18?/m1/s1
InChIKeyFNTMBBXETMXKGI-PYUWXLGESA-N
MW473.79 g/mol
LogP3.48
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (PubChem CID 175383176) has the molecular formula C20H13ClF5N3O3 and a molecular weight of 473.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
PubChem CID175383176
Molecular FormulaC20H13ClF5N3O3
Molecular Weight473.79 g/mol
Exact Mass473.06
IUPAC Name6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESO=C(NC(F)[C@H](O)C(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H13ClF5N3O3/c21-10-3-1-9(2-4-10)15-8-14(19(31)27-18(26)16(30)17(24)25)20(32)29(28-15)13-6-11(22)5-12(23)7-13/h1-8,16-18,30H,(H,27,31)/t16-,18?/m1/s1
InChIKeyFNTMBBXETMXKGI-PYUWXLGESA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (CID 175383176) is 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is O=C(NC(F)[C@H](O)C(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The InChIKey is FNTMBBXETMXKGI-PYUWXLGESA-N. The full InChI is InChI=1S/C20H13ClF5N3O3/c21-10-3-1-9(2-4-10)15-8-14(19(31)27-18(26)16(30)17(24)25)20(32)29(28-15)13-6-11(22)5-12(23)7-13/h1-8,16-18,30H,(H,27,31)/t16-,18?/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide has a molecular weight of 473.79 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is sourced from PubChem (CID 175383176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).