1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one

C101H81F22N15O13S7 — CID 158335943

About 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one

1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 158335943) has the molecular formula C101H81F22N15O13S7 and a molecular weight of 2355.28 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one
• PubChem CID: 158335943
• Molecular Formula: C101H81F22N15O13S7
• Molecular Weight: 2355.28 g/mol
• Exact Mass: 2353.38
• IUPAC Name: 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2o1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H20F6N4O3S2.C26H21F5N4O4S.C26H21F5N4O3S2.C23H19F6N3O3S2/c1-13-18(28)9-21(36(13)41(38,39)24-8-15-6-17(27)3-5-23(15)40-24)22(37)4-2-14-7-20(33-12-19(14)29)16-10-34-25(35-11-16)26(30,31)32;2*1-14-18(27)10-21(35(14)40(37,38)24-9-16-4-2-3-5-23(16)39-24)22(36)7-6-15-8-20(32-13-19(15)28)17-11-33-25(34-12-17)26(29,30)31;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)22-31-11-21(36-22)23(27,28)29/h3,5-8,10-13,18,21H,2,4,9H2,1H3;2*2-5,8-9,11-14,18,21H,6-7,10H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t13-,18+,21-;2*14-,18+,21-;12-,17+,19-/m0000/s1
• InChIKey: GQORHUWMTJXUFY-FHHZILOXSA-N
• XLogP: 21.67
• TPSA: 372.73 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2355.28
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one (CID 158335943) is 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2o1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?

The InChIKey is GQORHUWMTJXUFY-FHHZILOXSA-N. The full InChI is InChI=1S/C26H20F6N4O3S2.C26H21F5N4O4S.C26H21F5N4O3S2.C23H19F6N3O3S2/c1-13-18(28)9-21(36(13)41(38,39)24-8-15-6-17(27)3-5-23(15)40-24)22(37)4-2-14-7-20(33-12-19(14)29)16-10-34-25(35-11-16)26(30,31)32;2*1-14-18(27)10-21(35(14)40(37,38)24-9-16-4-2-3-5-23(16)39-24)22(36)7-6-15-8-20(32-13-19(15)28)17-11-33-25(34-12-17)26(29,30)31;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)22-31-11-21(36-22)23(27,28)29/h3,5-8,10-13,18,21H,2,4,9H2,1H3;2*2-5,8-9,11-14,18,21H,6-7,10H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t13-,18+,21-;2*14-,18+,21-;12-,17+,19-/m0000/s1.

What are the key properties of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?

1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 2355.28 g/mol, XLogP of 21.67, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-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-[(5-fluoro-1-benzothiophen-2-yl)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-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 158335943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).