1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one

C23H24FN3O4S — CID 159604168

IUPAC1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one
SMILESCOc1nn(-c2ccc(C)nc2)cc1CCC(=O)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4S/c1-15-3-7-18(13-25-15)27-14-16(23(26-27)31-2)4-11-21(28)20-10-12-22(20)32(29,30)19-8-5-17(24)6-9-19/h3,5-9,13-14,20,22H,4,10-12H2,1-2H3/t20-,22-/m0/s1
InChIKeyWXSAICDREOIQFP-UNMCSNQZSA-N
MW457.53 g/mol
LogP3.48
Rot. Bonds8

About 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one

1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one (PubChem CID 159604168) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one
PubChem CID159604168
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one
SMILESCOc1nn(-c2ccc(C)nc2)cc1CCC(=O)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4S/c1-15-3-7-18(13-25-15)27-14-16(23(26-27)31-2)4-11-21(28)20-10-12-22(20)32(29,30)19-8-5-17(24)6-9-19/h3,5-9,13-14,20,22H,4,10-12H2,1-2H3/t20-,22-/m0/s1
InChIKeyWXSAICDREOIQFP-UNMCSNQZSA-N
XLogP3.48
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
CID 159371985
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 160685245
(2S)-2-ethyl-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826284
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123288997
3-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871952
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356
3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]propan-1-one
CID 157135900
3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one
CID 161437239
3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-(6-methyl-3-pyridinyl)-2-pyridinyl]methanamine;hydrochloride
CID 160854334
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
CID 157273047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one (CID 159604168) is 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one is COc1nn(-c2ccc(C)nc2)cc1CCC(=O)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one?
The InChIKey is WXSAICDREOIQFP-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-15-3-7-18(13-25-15)27-14-16(23(26-27)31-2)4-11-21(28)20-10-12-22(20)32(29,30)19-8-5-17(24)6-9-19/h3,5-9,13-14,20,22H,4,10-12H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one?
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one has a molecular weight of 457.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 159604168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).