1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane

C180H152F27N27O29S7 — CID 158691213

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane
SMILESC.CN(C)c1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C28H26F4N4O4S.C27H24F4N4O4S.C26H23F4N5O4S.C26H20F4N2O5S.C25H20F3N3O4S.C24H18F4N4O4S.C23H17F4N5O4S.CH4/c1-35(2)27-33-21(16-22(34-27)17-5-7-19(8-6-17)28(30,31)32)10-11-24(37)23-4-3-13-36(23)41(38,39)26-15-18-14-20(29)9-12-25(18)40-26;1-34(2)26-32-20(15-21(33-26)16-3-5-18(6-4-16)27(29,30)31)8-9-23(36)22-11-12-35(22)40(37,38)25-14-17-13-19(28)7-10-24(17)39-25;1-34(2)25-32-18(13-19(33-25)15-3-8-23(31-14-15)26(28,29)30)5-6-21(36)20-9-10-35(20)40(37,38)24-12-16-11-17(27)4-7-22(16)39-24;27-18-3-6-24-16(12-18)13-25(37-24)38(35,36)32-10-8-21(32)22(33)5-1-15-7-9-31-20(11-15)19-4-2-17(14-23(19)34)26(28,29)30;26-25(27,28)18-7-5-16(6-8-18)20-14-19(29-15-30-20)9-10-22(32)21-11-12-31(21)36(33,34)24-13-17-3-1-2-4-23(17)35-24;25-16-2-5-21-15(9-16)10-23(36-21)37(34,35)32-8-7-19(32)20(33)4-3-17-11-18(31-13-30-17)14-1-6-22(29-12-14)24(26,27)28;24-15-1-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-18(32)19(33)3-2-16-9-17(31-12-30-16)14-10-28-22(29-11-14)23(25,26)27;/h5-9,12,14-16,23H,3-4,10-11,13H2,1-2H3;3-7,10,13-15,22H,8-9,11-12H2,1-2H3;3-4,7-8,11-14,20H,5-6,9-10H2,1-2H3;2-4,6-7,9,11-14,21,34H,1,5,8,10H2;1-8,13-15,21H,9-12H2;1-2,5-6,9-13,19H,3-4,7-8H2;1,4,7-12,18H,2-3,5-6H2;1H4/t23-;22-;20-;2*21-;19-;18-;/m0000000./s1
InChIKeyIGJJGRZRAZWQCX-AKZZNDCXSA-N
MW3894.77 g/mol
LogP34.06
Rot. Bonds52

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane (PubChem CID 158691213) has the molecular formula C180H152F27N27O29S7 and a molecular weight of 3894.77 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane
PubChem CID158691213
Molecular FormulaC180H152F27N27O29S7
Molecular Weight3894.77 g/mol
Exact Mass3891.89
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane
SMILESC.CN(C)c1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C28H26F4N4O4S.C27H24F4N4O4S.C26H23F4N5O4S.C26H20F4N2O5S.C25H20F3N3O4S.C24H18F4N4O4S.C23H17F4N5O4S.CH4/c1-35(2)27-33-21(16-22(34-27)17-5-7-19(8-6-17)28(30,31)32)10-11-24(37)23-4-3-13-36(23)41(38,39)26-15-18-14-20(29)9-12-25(18)40-26;1-34(2)26-32-20(15-21(33-26)16-3-5-18(6-4-16)27(29,30)31)8-9-23(36)22-11-12-35(22)40(37,38)25-14-17-13-19(28)7-10-24(17)39-25;1-34(2)25-32-18(13-19(33-25)15-3-8-23(31-14-15)26(28,29)30)5-6-21(36)20-9-10-35(20)40(37,38)24-12-16-11-17(27)4-7-22(16)39-24;27-18-3-6-24-16(12-18)13-25(37-24)38(35,36)32-10-8-21(32)22(33)5-1-15-7-9-31-20(11-15)19-4-2-17(14-23(19)34)26(28,29)30;26-25(27,28)18-7-5-16(6-8-18)20-14-19(29-15-30-20)9-10-22(32)21-11-12-31(21)36(33,34)24-13-17-3-1-2-4-23(17)35-24;25-16-2-5-21-15(9-16)10-23(36-21)37(34,35)32-8-7-19(32)20(33)4-3-17-11-18(31-13-30-17)14-1-6-22(29-12-14)24(26,27)28;24-15-1-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-18(32)19(33)3-2-16-9-17(31-12-30-16)14-10-28-22(29-11-14)23(25,26)27;/h5-9,12,14-16,23H,3-4,10-11,13H2,1-2H3;3-7,10,13-15,22H,8-9,11-12H2,1-2H3;3-4,7-8,11-14,20H,5-6,9-10H2,1-2H3;2-4,6-7,9,11-14,21,34H,1,5,8,10H2;1-8,13-15,21H,9-12H2;1-2,5-6,9-13,19H,3-4,7-8H2;1,4,7-12,18H,2-3,5-6H2;1H4/t23-;22-;20-;2*21-;19-;18-;/m0000000./s1
InChIKeyIGJJGRZRAZWQCX-AKZZNDCXSA-N
XLogP34.06
TPSA722.21 Ų
H-Bond Donors1
H-Bond Acceptors49
Rotatable Bonds52
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003894.77
LogP ≤ 534.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1049

Analyze 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane (CID 158691213) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane is C.CN(C)c1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)cc2)n1.CN(C)c1nc(CCC(=O)[C@@H]2CCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane?
The InChIKey is IGJJGRZRAZWQCX-AKZZNDCXSA-N. The full InChI is InChI=1S/C28H26F4N4O4S.C27H24F4N4O4S.C26H23F4N5O4S.C26H20F4N2O5S.C25H20F3N3O4S.C24H18F4N4O4S.C23H17F4N5O4S.CH4/c1-35(2)27-33-21(16-22(34-27)17-5-7-19(8-6-17)28(30,31)32)10-11-24(37)23-4-3-13-36(23)41(38,39)26-15-18-14-20(29)9-12-25(18)40-26;1-34(2)26-32-20(15-21(33-26)16-3-5-18(6-4-16)27(29,30)31)8-9-23(36)22-11-12-35(22)40(37,38)25-14-17-13-19(28)7-10-24(17)39-25;1-34(2)25-32-18(13-19(33-25)15-3-8-23(31-14-15)26(28,29)30)5-6-21(36)20-9-10-35(20)40(37,38)24-12-16-11-17(27)4-7-22(16)39-24;27-18-3-6-24-16(12-18)13-25(37-24)38(35,36)32-10-8-21(32)22(33)5-1-15-7-9-31-20(11-15)19-4-2-17(14-23(19)34)26(28,29)30;26-25(27,28)18-7-5-16(6-8-18)20-14-19(29-15-30-20)9-10-22(32)21-11-12-31(21)36(33,34)24-13-17-3-1-2-4-23(17)35-24;25-16-2-5-21-15(9-16)10-23(36-21)37(34,35)32-8-7-19(32)20(33)4-3-17-11-18(31-13-30-17)14-1-6-22(29-12-14)24(26,27)28;24-15-1-4-20-13(7-15)8-21(36-20)37(34,35)32-6-5-18(32)19(33)3-2-16-9-17(31-12-30-16)14-10-28-22(29-11-14)23(25,26)27;/h5-9,12,14-16,23H,3-4,10-11,13H2,1-2H3;3-7,10,13-15,22H,8-9,11-12H2,1-2H3;3-4,7-8,11-14,20H,5-6,9-10H2,1-2H3;2-4,6-7,9,11-14,21,34H,1,5,8,10H2;1-8,13-15,21H,9-12H2;1-2,5-6,9-13,19H,3-4,7-8H2;1,4,7-12,18H,2-3,5-6H2;1H4/t23-;22-;20-;2*21-;19-;18-;/m0000000./s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane has a molecular weight of 3894.77 g/mol, XLogP of 34.06, 52 rotatable bonds, 1 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one;3-[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;methane is sourced from PubChem (CID 158691213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).