3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C151H134F34N24O18S6 — CID 157316872

IUPAC3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(N3CCC3)n2)C[C@H]1F.C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2ccc(F)c(-c3cnc(C(F)(F)F)nc3)c2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(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(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccncc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26F5N3O3S.C27H26F5N5O3S.C26H22F6N2O3S.C24H20F6N4O3S.C23H20F7N5O3S.C23H20F5N5O3S/c1-16-23(30)15-25(36(16)40(38,39)22-11-8-20(29)9-12-22)26(37)13-10-21-14-24(35-27(34-21)18-2-3-18)17-4-6-19(7-5-17)28(31,32)33;1-15-21(29)12-20(24(15)41(39,40)19-6-3-17(28)4-7-19)23(38)8-5-18-11-22(36-26(35-18)37-9-2-10-37)16-13-33-25(34-14-16)27(30,31)32;1-14-22(29)11-20(24(14)38(36,37)18-6-4-17(27)5-7-18)23(35)9-3-15-2-8-21(28)19(10-15)16-12-33-25(34-13-16)26(30,31)32;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-17(25)8-18(35(12)39(37,38)16-5-3-14(24)4-6-16)19(36)7-2-13-11-34(33-20(13)21(26)27)15-9-31-22(32-10-15)23(28,29)30;1-13-17(24)9-20(33(13)37(35,36)16-4-6-29-7-5-16)21(34)3-2-14-8-19(30-12-18(14)25)15-10-31-22(32-11-15)23(26,27)28/h4-9,11-12,14,16,18,23,25H,2-3,10,13,15H2,1H3;3-4,6-7,11,13-15,20-21,24H,2,5,8-10,12H2,1H3;2,4-8,10,12-14,20,22,24H,3,9,11H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,9-12,17-18,21H,2,7-8H2,1H3;4-8,10-13,17,20H,2-3,9H2,1H3/t16-,23+,25-;15-,20-,21+,24?;14-,20-,22+,24?;13-,18+,21-;12-,17+,18-;13-,17+,20-/m000000/s1
InChIKeyBDRUAFWFVIVCOD-PUUVXCEASA-N
MW3411.22 g/mol
LogP29.05
Rot. Bonds45

About 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 157316872) has the molecular formula C151H134F34N24O18S6 and a molecular weight of 3411.22 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID157316872
Molecular FormulaC151H134F34N24O18S6
Molecular Weight3411.22 g/mol
Exact Mass3408.81
IUPAC Name3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(N3CCC3)n2)C[C@H]1F.C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2ccc(F)c(-c3cnc(C(F)(F)F)nc3)c2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(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(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccncc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26F5N3O3S.C27H26F5N5O3S.C26H22F6N2O3S.C24H20F6N4O3S.C23H20F7N5O3S.C23H20F5N5O3S/c1-16-23(30)15-25(36(16)40(38,39)22-11-8-20(29)9-12-22)26(37)13-10-21-14-24(35-27(34-21)18-2-3-18)17-4-6-19(7-5-17)28(31,32)33;1-15-21(29)12-20(24(15)41(39,40)19-6-3-17(28)4-7-19)23(38)8-5-18-11-22(36-26(35-18)37-9-2-10-37)16-13-33-25(34-14-16)27(30,31)32;1-14-22(29)11-20(24(14)38(36,37)18-6-4-17(27)5-7-18)23(35)9-3-15-2-8-21(28)19(10-15)16-12-33-25(34-13-16)26(30,31)32;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-17(25)8-18(35(12)39(37,38)16-5-3-14(24)4-6-16)19(36)7-2-13-11-34(33-20(13)21(26)27)15-9-31-22(32-10-15)23(28,29)30;1-13-17(24)9-20(33(13)37(35,36)16-4-6-29-7-5-16)21(34)3-2-14-8-19(30-12-18(14)25)15-10-31-22(32-11-15)23(26,27)28/h4-9,11-12,14,16,18,23,25H,2-3,10,13,15H2,1H3;3-4,6-7,11,13-15,20-21,24H,2,5,8-10,12H2,1H3;2,4-8,10,12-14,20,22,24H,3,9,11H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,9-12,17-18,21H,2,7-8H2,1H3;4-8,10-13,17,20H,2-3,9H2,1H3/t16-,23+,25-;15-,20-,21+,24?;14-,20-,22+,24?;13-,18+,21-;12-,17+,18-;13-,17+,20-/m000000/s1
InChIKeyBDRUAFWFVIVCOD-PUUVXCEASA-N
XLogP29.05
TPSA560.41 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds45
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003411.22
LogP ≤ 529.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Analyze 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 157316872) is 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(N3CCC3)n2)C[C@H]1F.C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)CCc2ccc(F)c(-c3cnc(C(F)(F)F)nc3)c2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(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(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccncc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is BDRUAFWFVIVCOD-PUUVXCEASA-N. The full InChI is InChI=1S/C28H26F5N3O3S.C27H26F5N5O3S.C26H22F6N2O3S.C24H20F6N4O3S.C23H20F7N5O3S.C23H20F5N5O3S/c1-16-23(30)15-25(36(16)40(38,39)22-11-8-20(29)9-12-22)26(37)13-10-21-14-24(35-27(34-21)18-2-3-18)17-4-6-19(7-5-17)28(31,32)33;1-15-21(29)12-20(24(15)41(39,40)19-6-3-17(28)4-7-19)23(38)8-5-18-11-22(36-26(35-18)37-9-2-10-37)16-13-33-25(34-14-16)27(30,31)32;1-14-22(29)11-20(24(14)38(36,37)18-6-4-17(27)5-7-18)23(35)9-3-15-2-8-21(28)19(10-15)16-12-33-25(34-13-16)26(30,31)32;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-17(25)8-18(35(12)39(37,38)16-5-3-14(24)4-6-16)19(36)7-2-13-11-34(33-20(13)21(26)27)15-9-31-22(32-10-15)23(28,29)30;1-13-17(24)9-20(33(13)37(35,36)16-4-6-29-7-5-16)21(34)3-2-14-8-19(30-12-18(14)25)15-10-31-22(32-11-15)23(26,27)28/h4-9,11-12,14,16,18,23,25H,2-3,10,13,15H2,1H3;3-4,6-7,11,13-15,20-21,24H,2,5,8-10,12H2,1H3;2,4-8,10,12-14,20,22,24H,3,9,11H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,9-12,17-18,21H,2,7-8H2,1H3;4-8,10-13,17,20H,2-3,9H2,1H3/t16-,23+,25-;15-,20-,21+,24?;14-,20-,22+,24?;13-,18+,21-;12-,17+,18-;13-,17+,20-/m000000/s1.
What are the key properties of 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 3411.22 g/mol, XLogP of 29.05, 45 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]propan-1-one;3-[2-cyclopropyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-5-methyl-1-pyridin-4-ylsulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 157316872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).