3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one

C101H90F22N16O12S4 — CID 160544590

About 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one

3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one (PubChem CID 160544590) has the molecular formula C101H90F22N16O12S4 and a molecular weight of 2266.15 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
• PubChem CID: 160544590
• Molecular Formula: C101H90F22N16O12S4
• Molecular Weight: 2266.15 g/mol
• Exact Mass: 2264.55
• IUPAC Name: 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(N3CCC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(F)cc(-c3cnc(C(F)(F)F)cn3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2ccc(F)c(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(C)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H25F5N6O3S.2C25H21F6N3O3S.C25H23F5N4O3S/c1-15-20(28)12-22(37(15)41(39,40)19-6-3-17(27)4-7-19)23(38)8-5-18-11-21(35-25(34-18)36-9-2-10-36)16-13-32-24(33-14-16)26(29,30)31;1-14-21(28)11-22(34(14)38(36,37)18-6-4-17(26)5-7-18)23(35)9-3-15-2-8-20(27)19(10-15)16-12-32-24(33-13-16)25(29,30)31;1-14-20(28)11-22(34(14)38(36,37)19-5-3-17(26)4-6-19)23(35)7-2-15-8-16(10-18(27)9-15)21-12-33-24(13-32-21)25(29,30)31;1-14-21(28)10-22(34(14)38(36,37)19-6-4-18(26)5-7-19)23(35)31-11-16-9-15(3-8-20(16)27)17-12-32-24(33-13-17)25(2,29)30/h3-4,6-7,11,13-15,20,22H,2,5,8-10,12H2,1H3;2,4-8,10,12-14,21-22H,3,9,11H2,1H3;3-6,8-10,12-14,20,22H,2,7,11H2,1H3;3-9,12-14,21-22H,10-11H2,1-2H3,(H,31,35)/t15-,20+,22-;14-,21+,22-;14-,20+,22-;14-,21+,22-/m0000/s1
• InChIKey: QXGGIIUFXWVOEG-GQYAJWLPSA-N
• XLogP: 18.60
• TPSA: 361.97 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	2266.15
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The IUPAC name of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one (CID 160544590) is 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one.

What is the SMILES notation for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The canonical SMILES for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(N3CCC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(F)cc(-c3cnc(C(F)(F)F)cn3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2ccc(F)c(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(C)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The InChIKey is QXGGIIUFXWVOEG-GQYAJWLPSA-N. The full InChI is InChI=1S/C26H25F5N6O3S.2C25H21F6N3O3S.C25H23F5N4O3S/c1-15-20(28)12-22(37(15)41(39,40)19-6-3-17(27)4-7-19)23(38)8-5-18-11-21(35-25(34-18)36-9-2-10-36)16-13-32-24(33-14-16)26(29,30)31;1-14-21(28)11-22(34(14)38(36,37)18-6-4-17(26)5-7-18)23(35)9-3-15-2-8-20(27)19(10-15)16-12-32-24(33-13-16)25(29,30)31;1-14-20(28)11-22(34(14)38(36,37)19-5-3-17(26)4-6-19)23(35)7-2-15-8-16(10-18(27)9-15)21-12-33-24(13-32-21)25(29,30)31;1-14-21(28)10-22(34(14)38(36,37)19-6-4-18(26)5-7-19)23(35)31-11-16-9-15(3-8-20(16)27)17-12-32-24(33-13-17)25(2,29)30/h3-4,6-7,11,13-15,20,22H,2,5,8-10,12H2,1H3;2,4-8,10,12-14,21-22H,3,9,11H2,1H3;3-6,8-10,12-14,20,22H,2,7,11H2,1H3;3-9,12-14,21-22H,10-11H2,1-2H3,(H,31,35)/t15-,20+,22-;14-,21+,22-;14-,20+,22-;14-,21+,22-/m0000/s1.

What are the key properties of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one has a molecular weight of 2266.15 g/mol, XLogP of 18.60, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one is sourced from PubChem (CID 160544590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).