3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile

C100H88F21N15O13S5 — CID 158344071

About 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile

3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile (PubChem CID 158344071) has the molecular formula C100H88F21N15O13S5 and a molecular weight of 2267.19 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile
• PubChem CID: 158344071
• Molecular Formula: C100H88F21N15O13S5
• Molecular Weight: 2267.19 g/mol
• Exact Mass: 2265.50
• IUPAC Name: 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile
• SMILES: C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)C[C@H]1F.C[C@H]1[C@H](C#N)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)CCc2cc(-c3cnc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCC3(C(F)(F)F)CC3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H21F5N4O3S.C26H28F5N3O4S.C25H20F5N5O3S.C23H19F6N3O3S2/c1-14-22(28)9-21(24(14)39(37,38)19-5-2-17(27)3-6-19)23(36)7-4-18-8-20(15(10-32)11-33-18)16-12-34-25(35-13-16)26(29,30)31;1-15-20(28)13-21(34(15)39(36,37)19-7-4-17(27)5-8-19)22(35)9-6-18-12-23(33-24(32-18)16-2-3-16)38-14-25(10-11-25)26(29,30)31;1-14-16(10-31)9-22(35(14)39(37,38)19-5-3-18(26)4-6-19)23(36)7-2-15-8-21(32-13-20(15)27)17-11-33-24(34-12-17)25(28,29)30;1-12-17(25)9-19(32(12)37(34,35)15-5-2-13(24)3-6-15)20(33)7-4-14-8-16(18(26)10-30-14)21-11-31-22(36-21)23(27,28)29/h2-3,5-6,8,11-14,21-22,24H,4,7,9H2,1H3;4-5,7-8,12,15-16,20-21H,2-3,6,9-11,13-14H2,1H3;3-6,8,11-14,16,22H,2,7,9H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t14-,21-,22+,24?;15-,20+,21-;14-,16-,22-;12-,17+,19-/m0000/s1
• InChIKey: GRNBLESVVVRWQZ-HDXLQBRESA-N
• XLogP: 19.33
• TPSA: 400.27 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.19
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The IUPAC name of 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile (CID 158344071) is 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile.

What is the SMILES notation for 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The canonical SMILES for 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)C[C@H]1F.C[C@H]1[C@H](C#N)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)CCc2cc(-c3cnc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCC3(C(F)(F)F)CC3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

The InChIKey is GRNBLESVVVRWQZ-HDXLQBRESA-N. The full InChI is InChI=1S/C26H21F5N4O3S.C26H28F5N3O4S.C25H20F5N5O3S.C23H19F6N3O3S2/c1-14-22(28)9-21(24(14)39(37,38)19-5-2-17(27)3-6-19)23(36)7-4-18-8-20(15(10-32)11-33-18)16-12-34-25(35-13-16)26(29,30)31;1-15-20(28)13-21(34(15)39(36,37)19-7-4-17(27)5-8-19)22(35)9-6-18-12-23(33-24(32-18)16-2-3-16)38-14-25(10-11-25)26(29,30)31;1-14-16(10-31)9-22(35(14)39(37,38)19-5-3-18(26)4-6-19)23(36)7-2-15-8-21(32-13-20(15)27)17-11-33-24(34-12-17)25(28,29)30;1-12-17(25)9-19(32(12)37(34,35)15-5-2-13(24)3-6-15)20(33)7-4-14-8-16(18(26)10-30-14)21-11-31-22(36-21)23(27,28)29/h2-3,5-6,8,11-14,21-22,24H,4,7,9H2,1H3;4-5,7-8,12,15-16,20-21H,2-3,6,9-11,13-14H2,1H3;3-6,8,11-14,16,22H,2,7,9H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t14-,21-,22+,24?;15-,20+,21-;14-,16-,22-;12-,17+,19-/m0000/s1.

What are the key properties of 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile?

3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile has a molecular weight of 2267.19 g/mol, XLogP of 19.33, 31 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;6-[3-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 158344071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).