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

C116H98F24N24O15S5 — CID 159874116

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

1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159874116) has the molecular formula C116H98F24N24O15S5 and a molecular weight of 2684.50 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159874116
• Molecular Formula: C116H98F24N24O15S5
• Molecular Weight: 2684.50 g/mol
• Exact Mass: 2682.59
• IUPAC Name: 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.N#Cc1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@](F)(CF)CN1S(=O)(=O)c1ccc(F)cc1.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/C25H19F5N4O3S.C24H20F6N4O3S.2C23H21F4N5O3S.C21H17F5N6O3S/c26-19-4-6-20(7-5-19)38(36,37)34-10-9-21(27)23(34)22(35)8-3-15-11-16(1-2-17(15)12-31)18-13-32-24(33-14-18)25(28,29)30;25-12-23(27)10-20(34(13-23)38(36,37)18-5-2-16(26)3-6-18)21(35)7-4-17-9-19(33-14-32-17)15-1-8-22(31-11-15)24(28,29)30;2*1-14-2-8-20(32(14)36(34,35)18-6-4-16(24)5-7-18)22(33)29-12-17-10-19(31-13-30-17)15-3-9-21(28-11-15)23(25,26)27;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/h1-2,4-7,11,13-14,21,23H,3,8-10H2;1-3,5-6,8-9,11,14,20H,4,7,10,12-13H2;2*3-7,9-11,13-14,20H,2,8,12H2,1H3,(H,29,33);1-4,6-8,11,14,18H,5,9-10H2,(H,27,33)/t21-,23-;20-,23+;14-,20+;14-,20-;14-,18+/m00101/s1
• InChIKey: NSRIUMRGRSKGMM-JAXCKXDUSA-N
• XLogP: 18.43
• TPSA: 525.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2684.50
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 159874116) is 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is C[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.N#Cc1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@](F)(CF)CN1S(=O)(=O)c1ccc(F)cc1.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,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NSRIUMRGRSKGMM-JAXCKXDUSA-N. The full InChI is InChI=1S/C25H19F5N4O3S.C24H20F6N4O3S.2C23H21F4N5O3S.C21H17F5N6O3S/c26-19-4-6-20(7-5-19)38(36,37)34-10-9-21(27)23(34)22(35)8-3-15-11-16(1-2-17(15)12-31)18-13-32-24(33-14-18)25(28,29)30;25-12-23(27)10-20(34(13-23)38(36,37)18-5-2-16(26)3-6-18)21(35)7-4-17-9-19(33-14-32-17)15-1-8-22(31-11-15)24(28,29)30;2*1-14-2-8-20(32(14)36(34,35)18-6-4-16(24)5-7-18)22(33)29-12-17-10-19(31-13-30-17)15-3-9-21(28-11-15)23(25,26)27;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/h1-2,4-7,11,13-14,21,23H,3,8-10H2;1-3,5-6,8-9,11,14,20H,4,7,10,12-13H2;2*3-7,9-11,13-14,20H,2,8,12H2,1H3,(H,29,33);1-4,6-8,11,14,18H,5,9-10H2,(H,27,33)/t21-,23-;20-,23+;14-,20+;14-,20-;14-,18+/m00101/s1.

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

1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2684.50 g/mol, XLogP of 18.43, 33 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;2-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159874116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).