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

C201H158F31N27O36S8 — CID 158465726

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S.2C26H21F4N3O5S.C25H20F4N4O4S.C25H19F4N3O5S.3C24H18F4N4O4S/c28-27(29,30)19-8-9-20(24(34)16-19)21-14-17(11-12-31-21)7-10-23(33)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26;27-18-5-10-24-17(12-18)13-25(37-24)39(35,36)33-11-1-2-22(33)23(34)9-6-19-14-21(32-15-31-19)16-3-7-20(8-4-16)38-26(28,29)30;27-17-4-8-24-15(10-17)11-25(38-24)39(36,37)33-9-1-2-21(33)22(34)7-5-18-13-20(32-14-31-18)19-6-3-16(12-23(19)35)26(28,29)30;26-17-3-6-22-16(10-17)12-24(37-22)38(35,36)33-9-1-2-20(33)21(34)5-4-18-11-15(7-8-30-18)19-13-32-23(14-31-19)25(27,28)29;26-17-3-8-23-16(11-17)12-24(36-23)38(34,35)32-10-9-21(32)22(33)7-4-18-13-20(31-14-30-18)15-1-5-19(6-2-15)37-25(27,28)29;25-16-2-6-22-14(9-16)10-23(36-22)37(34,35)32-8-7-20(32)21(33)5-3-17-11-19(31-13-30-17)18-4-1-15(12-29-18)24(26,27)28;25-17-1-4-21-15(9-17)11-22(36-21)37(34,35)32-8-6-19(32)20(33)3-2-18-10-14(5-7-29-18)16-12-30-23(31-13-16)24(26,27)28;25-16-1-4-21-15(9-16)11-23(36-21)37(34,35)32-8-6-19(32)20(33)3-2-17-10-14(5-7-29-17)18-12-31-22(13-30-18)24(26,27)28/h1-2,4,6,8-9,11-12,14-16,22,34H,3,5,7,10,13H2;3-5,7-8,10,12-15,22H,1-2,6,9,11H2;3-4,6,8,10-14,21,35H,1-2,5,7,9H2;3,6-8,10-14,20H,1-2,4-5,9H2;1-3,5-6,8,11-14,21H,4,7,9-10H2;1-2,4,6,9-13,20H,3,5,7-8H2;2*1,4-5,7,9-13,19H,2-3,6,8H2/t2*22-;21-;20-;21-;20-;2*19-/m00000000/s1
InChIKeyHFSMYUPKSONKMB-TXSKCKDNSA-N
MW4373.10 g/mol
LogP38.88
Rot. Bonds58

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

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 158465726) has the molecular formula C201H158F31N27O36S8 and a molecular weight of 4373.10 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
PubChem CID158465726
Molecular FormulaC201H158F31N27O36S8
Molecular Weight4373.10 g/mol
Exact Mass4369.86
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S.2C26H21F4N3O5S.C25H20F4N4O4S.C25H19F4N3O5S.3C24H18F4N4O4S/c28-27(29,30)19-8-9-20(24(34)16-19)21-14-17(11-12-31-21)7-10-23(33)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26;27-18-5-10-24-17(12-18)13-25(37-24)39(35,36)33-11-1-2-22(33)23(34)9-6-19-14-21(32-15-31-19)16-3-7-20(8-4-16)38-26(28,29)30;27-17-4-8-24-15(10-17)11-25(38-24)39(36,37)33-9-1-2-21(33)22(34)7-5-18-13-20(32-14-31-18)19-6-3-16(12-23(19)35)26(28,29)30;26-17-3-6-22-16(10-17)12-24(37-22)38(35,36)33-9-1-2-20(33)21(34)5-4-18-11-15(7-8-30-18)19-13-32-23(14-31-19)25(27,28)29;26-17-3-8-23-16(11-17)12-24(36-23)38(34,35)32-10-9-21(32)22(33)7-4-18-13-20(31-14-30-18)15-1-5-19(6-2-15)37-25(27,28)29;25-16-2-6-22-14(9-16)10-23(36-22)37(34,35)32-8-7-20(32)21(33)5-3-17-11-19(31-13-30-17)18-4-1-15(12-29-18)24(26,27)28;25-17-1-4-21-15(9-17)11-22(36-21)37(34,35)32-8-6-19(32)20(33)3-2-18-10-14(5-7-29-18)16-12-30-23(31-13-16)24(26,27)28;25-16-1-4-21-15(9-16)11-23(36-21)37(34,35)32-8-6-19(32)20(33)3-2-17-10-14(5-7-29-17)18-12-31-22(13-30-18)24(26,27)28/h1-2,4,6,8-9,11-12,14-16,22,34H,3,5,7,10,13H2;3-5,7-8,10,12-15,22H,1-2,6,9,11H2;3-4,6,8,10-14,21,35H,1-2,5,7,9H2;3,6-8,10-14,20H,1-2,4-5,9H2;1-3,5-6,8,11-14,21H,4,7,9-10H2;1-2,4,6,9-13,20H,3,5,7-8H2;2*1,4-5,7,9-13,19H,2-3,6,8H2/t2*22-;21-;20-;21-;20-;2*19-/m00000000/s1
InChIKeyHFSMYUPKSONKMB-TXSKCKDNSA-N
XLogP38.88
TPSA844.55 Ų
H-Bond Donors2
H-Bond Acceptors55
Rotatable Bonds58
Heavy Atoms303
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004373.10
LogP ≤ 538.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1055

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (CID 158465726) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ccn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is HFSMYUPKSONKMB-TXSKCKDNSA-N. The full InChI is InChI=1S/C27H23F3N2O5S.2C26H21F4N3O5S.C25H20F4N4O4S.C25H19F4N3O5S.3C24H18F4N4O4S/c28-27(29,30)19-8-9-20(24(34)16-19)21-14-17(11-12-31-21)7-10-23(33)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26;27-18-5-10-24-17(12-18)13-25(37-24)39(35,36)33-11-1-2-22(33)23(34)9-6-19-14-21(32-15-31-19)16-3-7-20(8-4-16)38-26(28,29)30;27-17-4-8-24-15(10-17)11-25(38-24)39(36,37)33-9-1-2-21(33)22(34)7-5-18-13-20(32-14-31-18)19-6-3-16(12-23(19)35)26(28,29)30;26-17-3-6-22-16(10-17)12-24(37-22)38(35,36)33-9-1-2-20(33)21(34)5-4-18-11-15(7-8-30-18)19-13-32-23(14-31-19)25(27,28)29;26-17-3-8-23-16(11-17)12-24(36-23)38(34,35)32-10-9-21(32)22(33)7-4-18-13-20(31-14-30-18)15-1-5-19(6-2-15)37-25(27,28)29;25-16-2-6-22-14(9-16)10-23(36-22)37(34,35)32-8-7-20(32)21(33)5-3-17-11-19(31-13-30-17)18-4-1-15(12-29-18)24(26,27)28;25-17-1-4-21-15(9-17)11-22(36-21)37(34,35)32-8-6-19(32)20(33)3-2-18-10-14(5-7-29-18)16-12-30-23(31-13-16)24(26,27)28;25-16-1-4-21-15(9-16)11-23(36-21)37(34,35)32-8-6-19(32)20(33)3-2-17-10-14(5-7-29-17)18-12-31-22(13-30-18)24(26,27)28/h1-2,4,6,8-9,11-12,14-16,22,34H,3,5,7,10,13H2;3-5,7-8,10,12-15,22H,1-2,6,9,11H2;3-4,6,8,10-14,21,35H,1-2,5,7,9H2;3,6-8,10-14,20H,1-2,4-5,9H2;1-3,5-6,8,11-14,21H,4,7,9-10H2;1-2,4,6,9-13,20H,3,5,7-8H2;2*1,4-5,7,9-13,19H,2-3,6,8H2/t2*22-;21-;20-;21-;20-;2*19-/m00000000/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 4373.10 g/mol, XLogP of 38.88, 58 rotatable bonds, 2 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]azetidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 158465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).