4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride

C50H48Cl2F10N8O6S2 — CID 158618557

IUPAC4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O3S.C19H20F4N4O.C6H4ClFO2S.ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;7-11(9,10)6-3-1-5(8)2-4-6;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;1-4H;1H/t15-,20+,22-;11-,14+,16-;;/m00../s1
InChIKeyLKNVHVRDSMGFHS-LKGOMXDFSA-N
MW1182.00 g/mol
LogP10.33
Rot. Bonds13

About 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride

4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride (PubChem CID 158618557) has the molecular formula C50H48Cl2F10N8O6S2 and a molecular weight of 1182.00 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride
PubChem CID158618557
Molecular FormulaC50H48Cl2F10N8O6S2
Molecular Weight1182.00 g/mol
Exact Mass1180.24
IUPAC Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O3S.C19H20F4N4O.C6H4ClFO2S.ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;7-11(9,10)6-3-1-5(8)2-4-6;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;1-4H;1H/t15-,20+,22-;11-,14+,16-;;/m00../s1
InChIKeyLKNVHVRDSMGFHS-LKGOMXDFSA-N
XLogP10.33
TPSA195.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.00
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride with MolForge

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Related Compounds

Gdc-0334
CID 122490062
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122534006
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 122534008
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridyl]methyl]pyrrolidine-2-carboxamide
CID 118008167
US11236046, Example 51
CID 118008465
US11236046, Example 61
CID 118008519
US11236046, Example 34
CID 118019610
US11236046, Example 186
CID 118019693
US11236046, Example 185
CID 118019695
US11236046, Example 169
CID 118019773

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride (CID 158618557) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride.
What is the SMILES notation for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride is Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride?
The InChIKey is LKNVHVRDSMGFHS-LKGOMXDFSA-N. The full InChI is InChI=1S/C25H23F5N4O3S.C19H20F4N4O.C6H4ClFO2S.ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;7-11(9,10)6-3-1-5(8)2-4-6;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;1-4H;1H/t15-,20+,22-;11-,14+,16-;;/m00../s1.
What are the key properties of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride?
4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride has a molecular weight of 1182.00 g/mol, XLogP of 10.33, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158618557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).