3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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

C100H91F21N16O14S4 — CID 159238294

About 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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

3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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 (PubChem CID 159238294) has the molecular formula C100H91F21N16O14S4 and a molecular weight of 2268.15 g/mol. Its IUPAC name is 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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
• PubChem CID: 159238294
• Molecular Formula: C100H91F21N16O14S4
• Molecular Weight: 2268.15 g/mol
• Exact Mass: 2266.54
• IUPAC Name: 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(C3CC3)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCc3ccc(F)cn3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCc3cncc(CF)c3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H25F5N4O3S.C25H24F4N4O4S.C25H23F4N3O4S.C23H19F8N5O3S/c1-15-23(29)11-24(36(15)40(38,39)20-7-4-18(28)5-8-20)25(37)9-6-19-10-21(22(14-33-19)16-2-3-16)17-12-34-26(35-13-17)27(30,31)32;1-15-21(28)8-23(33(15)38(35,36)20-4-2-18(27)3-5-20)25(34)32-12-19-7-24(22(29)13-31-19)37-14-17-6-16(9-26)10-30-11-17;1-15-21(28)11-23(32(15)37(34,35)20-7-3-16(26)4-8-20)24(33)9-6-18-10-25(22(29)13-31-18)36-14-19-5-2-17(27)12-30-19;1-12-17(25)8-18(36(12)40(38,39)16-5-3-14(24)4-6-16)19(37)7-2-13-11-35(34-20(13)22(26,27)28)15-9-32-21(33-10-15)23(29,30)31/h4-5,7-8,10,12-16,23-24H,2-3,6,9,11H2,1H3;2-7,10-11,13,15,21,23H,8-9,12,14H2,1H3,(H,32,34);2-5,7-8,10,12-13,15,21,23H,6,9,11,14H2,1H3;3-6,9-12,17-18H,2,7-8H2,1H3/t15-,23+,24-;2*15-,21+,23-;12-,17+,18-/m0000/s1
• InChIKey: KTTJZVYDTIFRHI-BJWJBCOSSA-N
• XLogP: 17.57
• TPSA: 382.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.15
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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 (CID 159238294) is 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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.

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

The canonical SMILES for 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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 is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(C3CC3)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCc3ccc(F)cn3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCc3cncc(CF)c3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is KTTJZVYDTIFRHI-BJWJBCOSSA-N. The full InChI is InChI=1S/C27H25F5N4O3S.C25H24F4N4O4S.C25H23F4N3O4S.C23H19F8N5O3S/c1-15-23(29)11-24(36(15)40(38,39)20-7-4-18(28)5-8-20)25(37)9-6-19-10-21(22(14-33-19)16-2-3-16)17-12-34-26(35-13-17)27(30,31)32;1-15-21(28)8-23(33(15)38(35,36)20-4-2-18(27)3-5-20)25(34)32-12-19-7-24(22(29)13-31-19)37-14-17-6-16(9-26)10-30-11-17;1-15-21(28)11-23(32(15)37(34,35)20-7-3-16(26)4-8-20)24(33)9-6-18-10-25(22(29)13-31-18)36-14-19-5-2-17(27)12-30-19;1-12-17(25)8-18(36(12)40(38,39)16-5-3-14(24)4-6-16)19(37)7-2-13-11-35(34-20(13)22(26,27)28)15-9-32-21(33-10-15)23(29,30)31/h4-5,7-8,10,12-16,23-24H,2-3,6,9,11H2,1H3;2-7,10-11,13,15,21,23H,8-9,12,14H2,1H3,(H,32,34);2-5,7-8,10,12-13,15,21,23H,6,9,11,14H2,1H3;3-6,9-12,17-18H,2,7-8H2,1H3/t15-,23+,24-;2*15-,21+,23-;12-,17+,18-/m0000/s1.

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

3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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 has a molecular weight of 2268.15 g/mol, XLogP of 17.57, 33 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[[5-(fluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]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 is sourced from PubChem (CID 159238294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).