1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C95H80F22N16O13S4 — CID 158339186

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158339186) has the molecular formula C95H80F22N16O13S4 and a molecular weight of 2200.01 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158339186
• Molecular Formula: C95H80F22N16O13S4
• Molecular Weight: 2200.01 g/mol
• Exact Mass: 2198.46
• IUPAC Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)c1.C[C@@]1(F)C[C@@H](C(=O)CCc2cc(F)cc(-c3ccc(C(F)(F)F)nn3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H22F6N2O4S.C25H21F6N3O3S.C23H20F5N5O3S.C21H17F5N6O3S/c1-38-25-21(7-9-24(33-25)26(30,31)32)16-10-15(11-18(28)12-16)2-8-23(35)22-13-19(29)14-34(22)39(36,37)20-5-3-17(27)4-6-20;1-24(28)13-21(34(14-24)38(36,37)19-5-3-17(26)4-6-19)22(35)8-2-15-10-16(12-18(27)11-15)20-7-9-23(33-32-20)25(29,30)31;1-13-6-14(7-19(32-13)15-10-30-22(31-11-15)23(26,27)28)9-29-21(34)20-8-17(25)12-33(20)37(35,36)18-4-2-16(24)3-5-18;22-13-1-3-16(4-2-13)36(34,35)32-10-14(23)5-18(32)19(33)27-9-15-6-17(31-11-30-15)12-7-28-20(29-8-12)21(24,25)26/h3-7,9-12,19,22H,2,8,13-14H2,1H3;3-7,9-12,21H,2,8,13-14H2,1H3;2-7,10-11,17,20H,8-9,12H2,1H3,(H,29,34);1-4,6-8,11,14,18H,5,9-10H2,(H,27,33)/t19-,22+;21-,24+;17-,20+;14-,18+/m1011/s1
• InChIKey: GQYIYWZHKPJRGW-MBBWCYSMSA-N
• XLogP: 16.42
• TPSA: 379.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.01
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 158339186) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)c1.C[C@@]1(F)C[C@@H](C(=O)CCc2cc(F)cc(-c3ccc(C(F)(F)F)nn3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1.O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is GQYIYWZHKPJRGW-MBBWCYSMSA-N. The full InChI is InChI=1S/C26H22F6N2O4S.C25H21F6N3O3S.C23H20F5N5O3S.C21H17F5N6O3S/c1-38-25-21(7-9-24(33-25)26(30,31)32)16-10-15(11-18(28)12-16)2-8-23(35)22-13-19(29)14-34(22)39(36,37)20-5-3-17(27)4-6-20;1-24(28)13-21(34(14-24)38(36,37)19-5-3-17(26)4-6-19)22(35)8-2-15-10-16(12-18(27)11-15)20-7-9-23(33-32-20)25(29,30)31;1-13-6-14(7-19(32-13)15-10-30-22(31-11-15)23(26,27)28)9-29-21(34)20-8-17(25)12-33(20)37(35,36)18-4-2-16(24)3-5-18;22-13-1-3-16(4-2-13)36(34,35)32-10-14(23)5-18(32)19(33)27-9-15-6-17(31-11-30-15)12-7-28-20(29-8-12)21(24,25)26/h3-7,9-12,19,22H,2,8,13-14H2,1H3;3-7,9-12,21H,2,8,13-14H2,1H3;2-7,10-11,17,20H,8-9,12H2,1H3,(H,29,34);1-4,6-8,11,14,18H,5,9-10H2,(H,27,33)/t19-,22+;21-,24+;17-,20+;14-,18+/m1011/s1.

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2200.01 g/mol, XLogP of 16.42, 27 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158339186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).