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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile

C₁₄₇H₁₂₃F₃₂N₂₃O₁₉S₆ — CID 158033073

About 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile

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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile (PubChem CID 158033073) has the molecular formula C₁₄₇H₁₂₃F₃₂N₂₃O₁₉S₆ and a molecular weight of 3316.08 g/mol. Its IUPAC name is 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile
• PubChem CID: 158033073
• Molecular Formula: C₁₄₇H₁₂₃F₃₂N₂₃O₁₉S₆
• Molecular Weight: 3316.08 g/mol
• Exact Mass: 3313.72
• IUPAC Name: 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile
• SMILES: COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](C#N)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)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.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H21F5N4O3S.C25H21F6N3O3S.C25H20F5N3O3S.C24H20F6N4O3S.C24H19F5N4O3S.C23H22F5N5O4S/c1-15-18(12-32)11-23(35(15)39(37,38)21-6-4-20(27)5-7-21)24(36)9-3-17-10-16(2-8-22(17)28)19-13-33-25(34-14-19)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;26-18-3-5-19(6-4-18)37(35,36)33-21-10-16(21)11-22(33)23(34)8-2-15-9-14(1-7-20(15)27)17-12-31-24(32-13-17)25(28,29)30;1-13-18(26)9-21(34(13)38(36,37)17-5-3-16(25)4-6-17)22(35)7-2-14-8-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;25-16-2-4-17(5-3-16)37(35,36)33-20-8-14(20)9-21(33)22(34)6-1-13-7-19(30-12-18(13)26)15-10-31-23(32-11-15)24(27,28)29;1-13-18(25)9-19(33(13)38(35,36)17-6-4-15(24)5-7-17)20(34)8-3-14-12-32(31-21(14)37-2)16-10-29-22(30-11-16)23(26,27)28/h2,4-8,10,13-15,18,23H,3,9,11H2,1H3;2,4-8,10,12-14,21-22H,3,9,11H2,1H3;1,3-7,9,12-13,16,21-22H,2,8,10-11H2;3-6,8,10-13,18,21H,2,7,9H2,1H3;2-5,7,10-12,14,20-21H,1,6,8-9H2;4-7,10-13,18-19H,3,8-9H2,1-2H3/t15-,18-,23-;14-,21+,22-;16-,21-,22-;13-,18+,21-;14-,20-,21-;13-,18+,19-/m000000/s1
• InChIKey: FHKMBAAQQBYFFA-QLAJITCHSA-N
• XLogP: 27.10
• TPSA: 558.00 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3316.08
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The IUPAC name of 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile (CID 158033073) is 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile.

What is the SMILES notation for 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The canonical SMILES for 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](C#N)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)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.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1F)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The InChIKey is FHKMBAAQQBYFFA-QLAJITCHSA-N. The full InChI is InChI=1S/C26H21F5N4O3S.C25H21F6N3O3S.C25H20F5N3O3S.C24H20F6N4O3S.C24H19F5N4O3S.C23H22F5N5O4S/c1-15-18(12-32)11-23(35(15)39(37,38)21-6-4-20(27)5-7-21)24(36)9-3-17-10-16(2-8-22(17)28)19-13-33-25(34-14-19)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;26-18-3-5-19(6-4-18)37(35,36)33-21-10-16(21)11-22(33)23(34)8-2-15-9-14(1-7-20(15)27)17-12-31-24(32-13-17)25(28,29)30;1-13-18(26)9-21(34(13)38(36,37)17-5-3-16(25)4-6-17)22(35)7-2-14-8-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;25-16-2-4-17(5-3-16)37(35,36)33-20-8-14(20)9-21(33)22(34)6-1-13-7-19(30-12-18(13)26)15-10-31-23(32-11-15)24(27,28)29;1-13-18(25)9-19(33(13)38(35,36)17-6-4-15(24)5-7-17)20(34)8-3-14-12-32(31-21(14)37-2)16-10-29-22(30-11-16)23(26,27)28/h2,4-8,10,13-15,18,23H,3,9,11H2,1H3;2,4-8,10,12-14,21-22H,3,9,11H2,1H3;1,3-7,9,12-13,16,21-22H,2,8,10-11H2;3-6,8,10-13,18,21H,2,7,9H2,1H3;2-5,7,10-12,14,20-21H,1,6,8-9H2;4-7,10-13,18-19H,3,8-9H2,1-2H3/t15-,18-,23-;14-,21+,22-;16-,21-,22-;13-,18+,21-;14-,20-,21-;13-,18+,19-/m000000/s1.

What are the key properties of 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile has a molecular weight of 3316.08 g/mol, XLogP of 27.10, 43 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 158033073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158033073 — identifiers, structure, computed properties (public domain)

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