3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane

C49H43Cl3F10N6O6S2 — CID 158010423

IUPAC3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane
SMILESC.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF5N3O3S.C18H16ClF4N3O.C6H4ClFO2S.CH4/c25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;19-14-9-24-12(2-3-16(27)15-5-11(20)8-25-15)6-13(14)10-1-4-17(26-7-10)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,4,6-7,9,11,15,25H,2-3,5,8H2;1-4H;1H4/t16-,21+;11-,15+;;/m11../s1
InChIKeyFEUWYPDEJPFMNA-ZEBLWANUSA-N
MW1172.39 g/mol
LogP11.66
Rot. Bonds13

About 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane

3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane (PubChem CID 158010423) has the molecular formula C49H43Cl3F10N6O6S2 and a molecular weight of 1172.39 g/mol. Its IUPAC name is 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane.

Molecular Properties

Compound Name3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane
PubChem CID158010423
Molecular FormulaC49H43Cl3F10N6O6S2
Molecular Weight1172.39 g/mol
Exact Mass1170.16
IUPAC Name3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane
SMILESC.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF5N3O3S.C18H16ClF4N3O.C6H4ClFO2S.CH4/c25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;19-14-9-24-12(2-3-16(27)15-5-11(20)8-25-15)6-13(14)10-1-4-17(26-7-10)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,4,6-7,9,11,15,25H,2-3,5,8H2;1-4H;1H4/t16-,21+;11-,15+;;/m11../s1
InChIKeyFEUWYPDEJPFMNA-ZEBLWANUSA-N
XLogP11.66
TPSA169.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.39
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane with MolForge

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Related Compounds

US11236046, Example 101
CID 118019769
N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008050
(2R,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008051
(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
CID 118019999
N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
CID 123277226
(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 144826647
N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfinylpyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride
CID 144826684
3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147237996
3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 148937836
1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
CID 157064893
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 157312343
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-1-ium-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;chloride
CID 157312345

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane?
The IUPAC name of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane (CID 158010423) is 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane.
What is the SMILES notation for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane?
The canonical SMILES for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane is C.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane?
The InChIKey is FEUWYPDEJPFMNA-ZEBLWANUSA-N. The full InChI is InChI=1S/C24H19ClF5N3O3S.C18H16ClF4N3O.C6H4ClFO2S.CH4/c25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;19-14-9-24-12(2-3-16(27)15-5-11(20)8-25-15)6-13(14)10-1-4-17(26-7-10)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,4,6-7,9,11,15,25H,2-3,5,8H2;1-4H;1H4/t16-,21+;11-,15+;;/m11../s1.
What are the key properties of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane?
3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane has a molecular weight of 1172.39 g/mol, XLogP of 11.66, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;methane is sourced from PubChem (CID 158010423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).