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

C97H87F23N14O14S4 — CID 158333428

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

3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 158333428) has the molecular formula C97H87F23N14O14S4 and a molecular weight of 2238.07 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 158333428
• Molecular Formula: C97H87F23N14O14S4
• Molecular Weight: 2238.07 g/mol
• Exact Mass: 2236.50
• IUPAC Name: 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
• SMILES: C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(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)nc3)ccc2OC(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H22F7N3O4S.C25H21F6N3O3S.C24H21F5N4O3S.C22H23F5N4O4S/c1-14-20(28)11-21(36(14)41(38,39)19-6-4-18(27)5-7-19)22(37)8-2-16-10-15(3-9-23(16)40-25(29)30)17-12-34-24(35-13-17)26(31,32)33;1-14-19(27)11-22(34(14)38(36,37)18-6-4-17(26)5-7-18)23(35)8-2-15-10-21(32-13-20(15)28)16-3-9-24(33-12-16)25(29,30)31;1-13-19(26)9-18(22(13)37(35,36)17-5-3-15(25)4-6-17)23(34)31-11-16-8-20(33-12-32-16)14-2-7-21(30-10-14)24(27,28)29;1-13-18(24)9-19(31(13)36(33,34)17-5-2-14(23)3-6-17)20(32)7-4-15-8-21(29-12-28-15)30-10-16(11-30)35-22(25,26)27/h3-7,9-10,12-14,20-21,25H,2,8,11H2,1H3;3-7,9-10,12-14,19,22H,2,8,11H2,1H3;2-8,10,12-13,18-19,22H,9,11H2,1H3,(H,31,34);2-3,5-6,8,12-13,16,18-19H,4,7,9-11H2,1H3/t14-,20+,21-;14-,19+,22-;13-,18+,19+,22?;13-,18+,19-/m0000/s1
• InChIKey: GQHDNYAUOKHYFR-LUWNHTMKSA-N
• XLogP: 17.91
• TPSA: 364.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.07
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 158333428) is 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

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

The canonical SMILES for 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(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)nc3)ccc2OC(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is GQHDNYAUOKHYFR-LUWNHTMKSA-N. The full InChI is InChI=1S/C26H22F7N3O4S.C25H21F6N3O3S.C24H21F5N4O3S.C22H23F5N4O4S/c1-14-20(28)11-21(36(14)41(38,39)19-6-4-18(27)5-7-19)22(37)8-2-16-10-15(3-9-23(16)40-25(29)30)17-12-34-24(35-13-17)26(31,32)33;1-14-19(27)11-22(34(14)38(36,37)18-6-4-17(26)5-7-18)23(35)8-2-15-10-21(32-13-20(15)28)16-3-9-24(33-12-16)25(29,30)31;1-13-19(26)9-18(22(13)37(35,36)17-5-3-15(25)4-6-17)23(34)31-11-16-8-20(33-12-32-16)14-2-7-21(30-10-14)24(27,28)29;1-13-18(24)9-19(31(13)36(33,34)17-5-2-14(23)3-6-17)20(32)7-4-15-8-21(29-12-28-15)30-10-16(11-30)35-22(25,26)27/h3-7,9-10,12-14,20-21,25H,2,8,11H2,1H3;3-7,9-10,12-14,19,22H,2,8,11H2,1H3;2-8,10,12-13,18-19,22H,9,11H2,1H3,(H,31,34);2-3,5-6,8,12-13,16,18-19H,4,7,9-11H2,1H3/t14-,20+,21-;14-,19+,22-;13-,18+,19+,22?;13-,18+,19-/m0000/s1.

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

3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 2238.07 g/mol, XLogP of 17.91, 30 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one;(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158333428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).