1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

C201H166F27N25O30S13 — CID 160885626

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cccc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S2.2C26H22F3N3O3S2.C25H20F4N2O5S.2C25H21F3N4O3S2.C24H19F4N3O5S.C23H18F4N4O4S/c28-27(29,30)36-22-10-7-18(8-11-22)19-13-14-31-21(16-19)9-12-24(33)23-5-3-15-32(23)38(34,37)26-17-20-4-1-2-6-25(20)35-26;27-26(28,29)24-16-30-20(15-31-24)18-7-3-5-17(13-18)10-11-22(33)21-8-4-12-32(21)37(34,36)25-14-19-6-1-2-9-23(19)35-25;27-26(28,29)19-7-9-21(31-16-19)17-11-12-30-20(14-17)8-10-23(33)22-5-3-13-32(22)37(34,36)25-15-18-4-1-2-6-24(18)35-25;1-14(31-37(34,35)24-12-16-11-18(26)4-7-23(16)36-24)21(32)6-2-15-8-9-30-20(10-15)19-5-3-17(13-22(19)33)25(27,28)29;26-25(27,28)24-30-14-18(15-31-24)19-12-16(9-10-29-19)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-17-4-1-2-6-22(17)35-23;26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23;1-14(31-37(33,34)23-11-16-10-17(25)4-9-22(16)35-23)21(32)8-5-18-12-20(30-13-29-18)15-2-6-19(7-3-15)36-24(26,27)28;1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h1-2,4,6-8,10-11,13-14,16-17,23H,3,5,9,12,15H2;1-3,5-7,9,13-16,21H,4,8,10-12H2;1-2,4,6-7,9,11-12,14-16,22H,3,5,8,10,13H2;3-5,7-14,31,33H,2,6H2,1H3;2*1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2;2-4,6-7,9-14,31H,5,8H2,1H3;2-3,6-13,31H,4-5H2,1H3/t23-,38?;21-,37?;22-,37?;14-;2*20-,37?;14-;13-/m00000000/s1
InChIKeySNPBKJDSPTYIPW-BSOOHZFISA-N
MW4341.50 g/mol
LogP41.58
Rot. Bonds61

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (PubChem CID 160885626) has the molecular formula C201H166F27N25O30S13 and a molecular weight of 4341.50 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
PubChem CID160885626
Molecular FormulaC201H166F27N25O30S13
Molecular Weight4341.50 g/mol
Exact Mass4337.82
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cccc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S2.2C26H22F3N3O3S2.C25H20F4N2O5S.2C25H21F3N4O3S2.C24H19F4N3O5S.C23H18F4N4O4S/c28-27(29,30)36-22-10-7-18(8-11-22)19-13-14-31-21(16-19)9-12-24(33)23-5-3-15-32(23)38(34,37)26-17-20-4-1-2-6-25(20)35-26;27-26(28,29)24-16-30-20(15-31-24)18-7-3-5-17(13-18)10-11-22(33)21-8-4-12-32(21)37(34,36)25-14-19-6-1-2-9-23(19)35-25;27-26(28,29)19-7-9-21(31-16-19)17-11-12-30-20(14-17)8-10-23(33)22-5-3-13-32(22)37(34,36)25-15-18-4-1-2-6-24(18)35-25;1-14(31-37(34,35)24-12-16-11-18(26)4-7-23(16)36-24)21(32)6-2-15-8-9-30-20(10-15)19-5-3-17(13-22(19)33)25(27,28)29;26-25(27,28)24-30-14-18(15-31-24)19-12-16(9-10-29-19)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-17-4-1-2-6-22(17)35-23;26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23;1-14(31-37(33,34)23-11-16-10-17(25)4-9-22(16)35-23)21(32)8-5-18-12-20(30-13-29-18)15-2-6-19(7-3-15)36-24(26,27)28;1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h1-2,4,6-8,10-11,13-14,16-17,23H,3,5,9,12,15H2;1-3,5-7,9,13-16,21H,4,8,10-12H2;1-2,4,6-7,9,11-12,14-16,22H,3,5,8,10,13H2;3-5,7-14,31,33H,2,6H2,1H3;2*1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2;2-4,6-7,9-14,31H,5,8H2,1H3;2-3,6-13,31H,4-5H2,1H3/t23-,38?;21-,37?;22-,37?;14-;2*20-,37?;14-;13-/m00000000/s1
InChIKeySNPBKJDSPTYIPW-BSOOHZFISA-N
XLogP41.58
TPSA739.56 Ų
H-Bond Donors4
H-Bond Acceptors52
Rotatable Bonds61
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004341.50
LogP ≤ 541.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1052

Analyze 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide 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-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (CID 160885626) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1cccc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.O=C(CCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
The InChIKey is SNPBKJDSPTYIPW-BSOOHZFISA-N. The full InChI is InChI=1S/C27H23F3N2O4S2.2C26H22F3N3O3S2.C25H20F4N2O5S.2C25H21F3N4O3S2.C24H19F4N3O5S.C23H18F4N4O4S/c28-27(29,30)36-22-10-7-18(8-11-22)19-13-14-31-21(16-19)9-12-24(33)23-5-3-15-32(23)38(34,37)26-17-20-4-1-2-6-25(20)35-26;27-26(28,29)24-16-30-20(15-31-24)18-7-3-5-17(13-18)10-11-22(33)21-8-4-12-32(21)37(34,36)25-14-19-6-1-2-9-23(19)35-25;27-26(28,29)19-7-9-21(31-16-19)17-11-12-30-20(14-17)8-10-23(33)22-5-3-13-32(22)37(34,36)25-15-18-4-1-2-6-24(18)35-25;1-14(31-37(34,35)24-12-16-11-18(26)4-7-23(16)36-24)21(32)6-2-15-8-9-30-20(10-15)19-5-3-17(13-22(19)33)25(27,28)29;26-25(27,28)24-30-14-18(15-31-24)19-12-16(9-10-29-19)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-17-4-1-2-6-22(17)35-23;26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23;1-14(31-37(33,34)23-11-16-10-17(25)4-9-22(16)35-23)21(32)8-5-18-12-20(30-13-29-18)15-2-6-19(7-3-15)36-24(26,27)28;1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h1-2,4,6-8,10-11,13-14,16-17,23H,3,5,9,12,15H2;1-3,5-7,9,13-16,21H,4,8,10-12H2;1-2,4,6-7,9,11-12,14-16,22H,3,5,8,10,13H2;3-5,7-14,31,33H,2,6H2,1H3;2*1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2;2-4,6-7,9-14,31H,5,8H2,1H3;2-3,6-13,31H,4-5H2,1H3/t23-,38?;21-,37?;22-,37?;14-;2*20-,37?;14-;13-/m00000000/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?
1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 4341.50 g/mol, XLogP of 41.58, 61 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one;5-fluoro-N-[(2S)-5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-oxopentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide;5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 160885626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).