3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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

C121H116F27N17O19S6 — CID 159659322

IUPAC3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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
SMILESC[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(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)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.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F5N3O4S.C25H20F5N5O3S.C25H27F5N4O4S.C23H19F6N3O3S2.C22H22F6N2O5S/c1-15-20(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;1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(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;1-13-17(24)11-19(30(13)36(32,33)16-5-2-14(23)3-6-16)20(31)7-4-15-10-21(18(25)12-29-15)34-8-9-35-22(26,27)28/h4-5,7-8,12,15-16,20-21H,2-3,6,9-11,13-14H2,1H3;3-6,8,11-14,16,22H,2,7,9H2,1H3;4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3;2-3,5-6,10,12-13,17,19H,4,7-9,11H2,1H3/t15-,20+,21-;14-,16-,22-;14-,20+,21-;12-,17+,19-;13-,17+,19-/m00000/s1
InChIKeyMSPDULLWOLAJMZ-QZJGVATFSA-N
MW2817.71 g/mol
LogP22.30
Rot. Bonds43

About 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 159659322) has the molecular formula C121H116F27N17O19S6 and a molecular weight of 2817.71 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 Name3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 CID159659322
Molecular FormulaC121H116F27N17O19S6
Molecular Weight2817.71 g/mol
Exact Mass2815.65
IUPAC Name3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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
SMILESC[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(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)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.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F5N3O4S.C25H20F5N5O3S.C25H27F5N4O4S.C23H19F6N3O3S2.C22H22F6N2O5S/c1-15-20(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;1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(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;1-13-17(24)11-19(30(13)36(32,33)16-5-2-14(23)3-6-16)20(31)7-4-15-10-21(18(25)12-29-15)34-8-9-35-22(26,27)28/h4-5,7-8,12,15-16,20-21H,2-3,6,9-11,13-14H2,1H3;3-6,8,11-14,16,22H,2,7,9H2,1H3;4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3;2-3,5-6,10,12-13,17,19H,4,7-9,11H2,1H3/t15-,20+,21-;14-,16-,22-;14-,20+,21-;12-,17+,19-;13-,17+,19-/m00000/s1
InChIKeyMSPDULLWOLAJMZ-QZJGVATFSA-N
XLogP22.30
TPSA465.10 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002817.71
LogP ≤ 522.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 with MolForge

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Related Compounds

2-cyclopropyl-6-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;3-[2-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrimidin-4-yl]-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-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 157791721
CID 157841969
CID 157841969
CID 158116416
CID 158116416
CID 158118680
CID 158118680
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
3-[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-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-(2,2,2-trifluoroethoxy)-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-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 158500910
3-[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-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-[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(2,2,2-trifluoroethoxy)-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-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 159247244
1-[(2S,4R,5S)-1-(benzenesulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;3-[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-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-(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
CID 159466031
CID 160470519
CID 160470519
3-[2-cyclopropyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[(4S)-3,3-difluoro-4-(trifluoromethoxy)piperidin-1-yl]-5-fluoro-4-pyridinyl]-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-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 160825344
3-[2-cyclopropyl-6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(3-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-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161116018
3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 161207472

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 159659322) is 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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]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(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)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.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 MSPDULLWOLAJMZ-QZJGVATFSA-N. The full InChI is InChI=1S/C26H28F5N3O4S.C25H20F5N5O3S.C25H27F5N4O4S.C23H19F6N3O3S2.C22H22F6N2O5S/c1-15-20(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;1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(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;1-13-17(24)11-19(30(13)36(32,33)16-5-2-14(23)3-6-16)20(31)7-4-15-10-21(18(25)12-29-15)34-8-9-35-22(26,27)28/h4-5,7-8,12,15-16,20-21H,2-3,6,9-11,13-14H2,1H3;3-6,8,11-14,16,22H,2,7,9H2,1H3;4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3;2-3,5-6,10,12-13,17,19H,4,7-9,11H2,1H3/t15-,20+,21-;14-,16-,22-;14-,20+,21-;12-,17+,19-;13-,17+,19-/m00000/s1.
What are the key properties of 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 2817.71 g/mol, XLogP of 22.30, 43 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;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 159659322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).