6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide

C21H19ClFN3O3S — CID 138634063

IUPAC6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
SMILESC[C@@H](C[S@](C)=O)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H19ClFN3O3S/c1-13(12-30(2)29)24-20(27)18-11-19(14-6-8-15(22)9-7-14)25-26(21(18)28)17-5-3-4-16(23)10-17/h3-11,13H,12H2,1-2H3,(H,24,27)/t13-,30-/m0/s1
InChIKeyIITCQKRDYRPEQV-FZPQWHJUSA-N
MW447.92 g/mol
LogP3.19
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide (PubChem CID 138634063) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
PubChem CID138634063
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
SMILESC[C@@H](C[S@](C)=O)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H19ClFN3O3S/c1-13(12-30(2)29)24-20(27)18-11-19(14-6-8-15(22)9-7-14)25-26(21(18)28)17-5-3-4-16(23)10-17/h3-11,13H,12H2,1-2H3,(H,24,27)/t13-,30-/m0/s1
InChIKeyIITCQKRDYRPEQV-FZPQWHJUSA-N
XLogP3.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxopyridazine-4-carboxamide;cyclopentane
CID 145407254
6-(4-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-4-(4-hydroxy-3-methylpentanoyl)pyridazin-3-one
CID 158568894
6-(4-chlorophenyl)-2-(3-fluorophenyl)-4-[4-(methylsulfonimidoyl)butanoyl]pyridazin-3-one
CID 158074896
6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide
CID 167518016
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
6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide
CID 167518051
2-(3-fluorophenyl)-6-(4-methoxyphenyl)-3-oxo-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)pyridazine-4-carboxamide
CID 175383128
6-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxo-N-(4,4,4-trifluoro-3-hydroxybutyl)pyridazine-4-carboxamide
CID 166729510
6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 175383176
6-(4-chlorophenyl)-2-(5-fluorothiophen-2-yl)-N-(1-hydroxypropan-2-yl)-3-oxopyridazine-4-carboxamide
CID 155337548
2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 155023004
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 42755212

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide (CID 138634063) is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide is C[C@@H](C[S@](C)=O)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide?
The InChIKey is IITCQKRDYRPEQV-FZPQWHJUSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-13(12-30(2)29)24-20(27)18-11-19(14-6-8-15(22)9-7-14)25-26(21(18)28)17-5-3-4-16(23)10-17/h3-11,13H,12H2,1-2H3,(H,24,27)/t13-,30-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 138634063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).