3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane

C100H87ClF22N16O12S4 — CID 158356656

About 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane

3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane (PubChem CID 158356656) has the molecular formula C100H87ClF22N16O12S4 and a molecular weight of 2286.57 g/mol. Its IUPAC name is 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane
• PubChem CID: 158356656
• Molecular Formula: C100H87ClF22N16O12S4
• Molecular Weight: 2286.57 g/mol
• Exact Mass: 2284.49
• IUPAC Name: 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane
• SMILES: C.C[C@@]1(F)C[C@@H](C(=O)CCc2cc(Cl)nc(-c3cnc(C(F)(F)F)nc3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)C1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/2C26H23F5N4O3S.C24H20ClF5N4O3S.C23H17F7N4O3S.CH4/c2*27-18-4-6-20(7-5-18)39(37,38)35-14-19(28)11-23(35)24(36)8-1-15-9-21(16-2-3-16)34-22(10-15)17-12-32-25(33-13-17)26(29,30)31;1-23(27)10-19(34(13-23)38(36,37)17-5-3-16(26)4-6-17)20(35)7-2-14-8-18(33-21(25)9-14)15-11-31-22(32-12-15)24(28,29)30;24-14-1-3-16(4-2-14)38(36,37)34-11-15(25)6-20(34)21(35)31-8-12-5-17(19(27)7-18(12)26)13-9-32-22(33-10-13)23(28,29)30;/h2*4-7,9-10,12-13,16,19,23H,1-3,8,11,14H2;3-6,8-9,11-12,19H,2,7,10,13H2,1H3;1-5,7,9-10,15,20H,6,8,11H2,(H,31,35);1H4/t19-,23?;2*19-,23+;15-,20+;/m1101./s1
• InChIKey: GSYQSQJCFRCCDM-XLBCCTJISA-N
• XLogP: 19.43
• TPSA: 371.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.57
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane?

The IUPAC name of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane (CID 158356656) is 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane.

What is the SMILES notation for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane?

The canonical SMILES for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane is C.C[C@@]1(F)C[C@@H](C(=O)CCc2cc(Cl)nc(-c3cnc(C(F)(F)F)nc3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)C1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane?

The InChIKey is GSYQSQJCFRCCDM-XLBCCTJISA-N. The full InChI is InChI=1S/2C26H23F5N4O3S.C24H20ClF5N4O3S.C23H17F7N4O3S.CH4/c2*27-18-4-6-20(7-5-18)39(37,38)35-14-19(28)11-23(35)24(36)8-1-15-9-21(16-2-3-16)34-22(10-15)17-12-32-25(33-13-17)26(29,30)31;1-23(27)10-19(34(13-23)38(36,37)17-5-3-16(26)4-6-17)20(35)7-2-14-8-18(33-21(25)9-14)15-11-31-22(32-12-15)24(28,29)30;24-14-1-3-16(4-2-14)38(36,37)34-11-15(25)6-20(34)21(35)31-8-12-5-17(19(27)7-18(12)26)13-9-32-22(33-10-13)23(28,29)30;/h2*4-7,9-10,12-13,16,19,23H,1-3,8,11,14H2;3-6,8-9,11-12,19H,2,7,10,13H2,1H3;1-5,7,9-10,15,20H,6,8,11H2,(H,31,35);1H4/t19-,23?;2*19-,23+;15-,20+;/m1101./s1.

What are the key properties of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane?

3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane has a molecular weight of 2286.57 g/mol, XLogP of 19.43, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2,4-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 158356656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).