4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride

C44H42Cl2F10N10O8S2 — CID 158546284

IUPAC4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1
InChIKeyNFBJKTYCFXULIL-VVLPDKIISA-N
MW1163.90 g/mol
LogP7.20
Rot. Bonds15

About 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride

4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 158546284) has the molecular formula C44H42Cl2F10N10O8S2 and a molecular weight of 1163.90 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
PubChem CID158546284
Molecular FormulaC44H42Cl2F10N10O8S2
Molecular Weight1163.90 g/mol
Exact Mass1162.18
IUPAC Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1
InChIKeyNFBJKTYCFXULIL-VVLPDKIISA-N
XLogP7.20
TPSA223.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.90
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one
CID 153182804
1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 158564344
3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane
CID 158581709
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 159042669
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride
CID 159287339
bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane
CID 160640008
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 161308267
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride
CID 161874970
3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 163814531
3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[4-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2R,3S)-N-[[4-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 164052045
3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 163814534

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride (CID 158546284) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride is COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is NFBJKTYCFXULIL-VVLPDKIISA-N. The full InChI is InChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1.
What are the key properties of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 1163.90 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 158546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).