1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

C139H144F20N50O17S6 — CID 161198742

IUPAC1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)C4CCCCO4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4ccn[nH]4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)c4cccnc4)s3)nn2)c1.CC(F)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(C5CC5)ccn4)s3)nn2)c1.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cccnc3)s2)nn1.Cn1cnc(CC(=O)Nc2nnc(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)s2)c1
InChIInChI=1S/C27H28F3N9O2S.C24H25F4N9O3S.C24H22F4N8O3S.C24H27F4N7O4S.C23H23F4N9O3S.C17H19FN8O2S/c1-27(29,30)19-8-16(11-31-13-19)12-33-25(41)22-15-39(38-35-22)14-20(28)4-5-24-36-37-26(42-24)34-23(40)10-21-9-18(6-7-32-21)17-2-3-17;1-24(27,28)40-17-4-5-18(26)14(7-17)9-29-22(39)19-12-37(35-32-19)10-15(25)3-6-21-33-34-23(41-21)31-20(38)8-16-11-36(2)13-30-16;1-24(27,28)39-17-5-6-18(26)15(9-17)11-30-22(38)19-13-36(35-32-19)12-16(25)4-7-20-33-34-23(40-20)31-21(37)14-3-2-8-29-10-14;1-24(27,28)39-16-6-7-17(26)14(10-16)11-29-21(36)18-13-35(34-31-18)12-15(25)5-8-20-32-33-23(40-20)30-22(37)19-4-2-3-9-38-19;1-23(26,27)39-16-3-4-17(25)13(8-16)10-28-21(38)18-12-36(35-32-18)11-14(24)2-5-20-33-34-22(40-20)30-19(37)9-15-6-7-29-31-15;1-19-16(28)13-10-26(25-22-13)9-12(18)4-5-15-23-24-17(29-15)21-14(27)7-11-3-2-6-20-8-11/h6-9,11,13,15,17,20H,2-5,10,12,14H2,1H3,(H,33,41)(H,34,37,40);4-5,7,11-13,15H,3,6,8-10H2,1-2H3,(H,29,39)(H,31,34,38);2-3,5-6,8-10,13,16H,4,7,11-12H2,1H3,(H,30,38)(H,31,34,37);6-7,10,13,15,19H,2-5,8-9,11-12H2,1H3,(H,29,36)(H,30,33,37);3-4,6-8,12,14H,2,5,9-11H2,1H3,(H,28,38)(H,29,31)(H,30,34,37);2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,19,28)(H,21,24,27)
InChIKeyUURULZFUNDUGLR-UHFFFAOYSA-N
MW3359.38 g/mol
LogP18.65
Rot. Bonds72

About 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 161198742) has the molecular formula C139H144F20N50O17S6 and a molecular weight of 3359.38 g/mol. Its IUPAC name is 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID161198742
Molecular FormulaC139H144F20N50O17S6
Molecular Weight3359.38 g/mol
Exact Mass3356.99
IUPAC Name1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)C4CCCCO4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4ccn[nH]4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)c4cccnc4)s3)nn2)c1.CC(F)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(C5CC5)ccn4)s3)nn2)c1.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cccnc3)s2)nn1.Cn1cnc(CC(=O)Nc2nnc(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)s2)c1
InChIInChI=1S/C27H28F3N9O2S.C24H25F4N9O3S.C24H22F4N8O3S.C24H27F4N7O4S.C23H23F4N9O3S.C17H19FN8O2S/c1-27(29,30)19-8-16(11-31-13-19)12-33-25(41)22-15-39(38-35-22)14-20(28)4-5-24-36-37-26(42-24)34-23(40)10-21-9-18(6-7-32-21)17-2-3-17;1-24(27,28)40-17-4-5-18(26)14(7-17)9-29-22(39)19-12-37(35-32-19)10-15(25)3-6-21-33-34-23(41-21)31-20(38)8-16-11-36(2)13-30-16;1-24(27,28)39-17-5-6-18(26)15(9-17)11-30-22(38)19-13-36(35-32-19)12-16(25)4-7-20-33-34-23(40-20)31-21(37)14-3-2-8-29-10-14;1-24(27,28)39-16-6-7-17(26)14(10-16)11-29-21(36)18-13-35(34-31-18)12-15(25)5-8-20-32-33-23(40-20)30-22(37)19-4-2-3-9-38-19;1-23(26,27)39-16-3-4-17(25)13(8-16)10-28-21(38)18-12-36(35-32-18)11-14(24)2-5-20-33-34-22(40-20)30-19(37)9-15-6-7-29-31-15;1-19-16(28)13-10-26(25-22-13)9-12(18)4-5-15-23-24-17(29-15)21-14(27)7-11-3-2-6-20-8-11/h6-9,11,13,15,17,20H,2-5,10,12,14H2,1H3,(H,33,41)(H,34,37,40);4-5,7,11-13,15H,3,6,8-10H2,1-2H3,(H,29,39)(H,31,34,38);2-3,5-6,8-10,13,16H,4,7,11-12H2,1H3,(H,30,38)(H,31,34,37);6-7,10,13,15,19H,2-5,8-9,11-12H2,1H3,(H,29,36)(H,30,33,37);3-4,6-8,12,14H,2,5,9-11H2,1H3,(H,28,38)(H,29,31)(H,30,34,37);2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,19,28)(H,21,24,27)
InChIKeyUURULZFUNDUGLR-UHFFFAOYSA-N
XLogP18.65
TPSA832.35 Ų
H-Bond Donors13
H-Bond Acceptors60
Rotatable Bonds72
Heavy Atoms232
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003359.38
LogP ≤ 518.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1060

Analyze 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (CID 161198742) is 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)C4CCCCO4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4ccn[nH]4)s3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)c4cccnc4)s3)nn2)c1.CC(F)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(C5CC5)ccn4)s3)nn2)c1.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cccnc3)s2)nn1.Cn1cnc(CC(=O)Nc2nnc(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)s2)c1.
What is the InChIKey of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is UURULZFUNDUGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2S.C24H25F4N9O3S.C24H22F4N8O3S.C24H27F4N7O4S.C23H23F4N9O3S.C17H19FN8O2S/c1-27(29,30)19-8-16(11-31-13-19)12-33-25(41)22-15-39(38-35-22)14-20(28)4-5-24-36-37-26(42-24)34-23(40)10-21-9-18(6-7-32-21)17-2-3-17;1-24(27,28)40-17-4-5-18(26)14(7-17)9-29-22(39)19-12-37(35-32-19)10-15(25)3-6-21-33-34-23(41-21)31-20(38)8-16-11-36(2)13-30-16;1-24(27,28)39-17-5-6-18(26)15(9-17)11-30-22(38)19-13-36(35-32-19)12-16(25)4-7-20-33-34-23(40-20)31-21(37)14-3-2-8-29-10-14;1-24(27,28)39-16-6-7-17(26)14(10-16)11-29-21(36)18-13-35(34-31-18)12-15(25)5-8-20-32-33-23(40-20)30-22(37)19-4-2-3-9-38-19;1-23(26,27)39-16-3-4-17(25)13(8-16)10-28-21(38)18-12-36(35-32-18)11-14(24)2-5-20-33-34-22(40-20)30-19(37)9-15-6-7-29-31-15;1-19-16(28)13-10-26(25-22-13)9-12(18)4-5-15-23-24-17(29-15)21-14(27)7-11-3-2-6-20-8-11/h6-9,11,13,15,17,20H,2-5,10,12,14H2,1H3,(H,33,41)(H,34,37,40);4-5,7,11-13,15H,3,6,8-10H2,1-2H3,(H,29,39)(H,31,34,38);2-3,5-6,8-10,13,16H,4,7,11-12H2,1H3,(H,30,38)(H,31,34,37);6-7,10,13,15,19H,2-5,8-9,11-12H2,1H3,(H,29,36)(H,30,33,37);3-4,6-8,12,14H,2,5,9-11H2,1H3,(H,28,38)(H,29,31)(H,30,34,37);2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,19,28)(H,21,24,27).
What are the key properties of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 3359.38 g/mol, XLogP of 18.65, 72 rotatable bonds, 13 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide;N-[5-[4-[4-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1-methylimidazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-(oxane-2-carbonylamino)-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[5-[[2-(1H-pyrazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 161198742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).