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

C28H23F4N3O3 — CID 155023004

IUPAC2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@@H](CO)CCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C28H23F4N3O3/c29-21-7-4-8-23(15-21)35-27(38)24(16-25(34-35)19-10-12-20(13-11-19)28(30,31)32)26(37)33-22(17-36)14-9-18-5-2-1-3-6-18/h1-8,10-13,15-16,22,36H,9,14,17H2,(H,33,37)/t22-/m1/s1
InChIKeyAWWSAVOIORSUPD-JOCHJYFZSA-N
MW525.50 g/mol
LogP4.78
Rot. Bonds8

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

2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 155023004) has the molecular formula C28H23F4N3O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID155023004
Molecular FormulaC28H23F4N3O3
Molecular Weight525.50 g/mol
Exact Mass525.17
IUPAC Name2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@@H](CO)CCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C28H23F4N3O3/c29-21-7-4-8-23(15-21)35-27(38)24(16-25(34-35)19-10-12-20(13-11-19)28(30,31)32)26(37)33-22(17-36)14-9-18-5-2-1-3-6-18/h1-8,10-13,15-16,22,36H,9,14,17H2,(H,33,37)/t22-/m1/s1
InChIKeyAWWSAVOIORSUPD-JOCHJYFZSA-N
XLogP4.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 155012268
2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175383185
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
CID 138634063
N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 155090769
3-oxo-2-pyridin-3-yl-N-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303973
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 138634234
3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411020
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296
3-oxo-2-pyridin-3-yl-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413350
2-(3-fluorophenyl)-6-(4-methoxyphenyl)-3-oxo-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)pyridazine-4-carboxamide
CID 175383128

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 155023004) is 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(N[C@@H](CO)CCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is AWWSAVOIORSUPD-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H23F4N3O3/c29-21-7-4-8-23(15-21)35-27(38)24(16-25(34-35)19-10-12-20(13-11-19)28(30,31)32)26(37)33-22(17-36)14-9-18-5-2-1-3-6-18/h1-8,10-13,15-16,22,36H,9,14,17H2,(H,33,37)/t22-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 525.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 155023004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).