3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate

C113H102Br2F6IN15O22S2 — CID 159202503

IUPAC3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate
SMILESBrCc1ccccc1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Oc5ccc6oc(=O)n(Cc7ccccc7)c6c5)cccn4n3)cc2)CC1.O=C1Cc2cc(O)ccc2O1.O=C1Cc2ccccc2O1.O=S(=O)(OI(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.O=c1oc2ccc(O)cc2n1Cc1ccccc1.O=c1oc2ccc(O)cc2n1Cc1ccccc1
InChIInChI=1S/C34H33N7O4.C20H23BrN6O.2C14H11NO3.C8H5F6IO6S2.C8H6O3.C8H6O2.C7H7Br/c1-38-19-16-26(17-20-38)39(2)32(42)24-10-12-25(13-11-24)35-33-36-31-30(9-6-18-41(31)37-33)44-27-14-15-29-28(21-27)40(34(43)45-29)22-23-7-4-3-5-8-23;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;9-6-1-2-7-5(3-6)4-8(10)11-7;9-8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7/h3-15,18,21,26H,16-17,19-20,22H2,1-2H3,(H,35,37);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*1-8,16H,9H2;1-5H;1-3,9H,4H2;1-4H,5H2;1-5H,6H2
InChIKeyKPLUZPAWQGNAKQ-UHFFFAOYSA-N
MW2486.98 g/mol
LogP20.99
Rot. Bonds22

About 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate

3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 159202503) has the molecular formula C113H102Br2F6IN15O22S2 and a molecular weight of 2486.98 g/mol. Its IUPAC name is 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID159202503
Molecular FormulaC113H102Br2F6IN15O22S2
Molecular Weight2486.98 g/mol
Exact Mass2483.41
IUPAC Name3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate
SMILESBrCc1ccccc1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Oc5ccc6oc(=O)n(Cc7ccccc7)c6c5)cccn4n3)cc2)CC1.O=C1Cc2cc(O)ccc2O1.O=C1Cc2ccccc2O1.O=S(=O)(OI(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.O=c1oc2ccc(O)cc2n1Cc1ccccc1.O=c1oc2ccc(O)cc2n1Cc1ccccc1
InChIInChI=1S/C34H33N7O4.C20H23BrN6O.2C14H11NO3.C8H5F6IO6S2.C8H6O3.C8H6O2.C7H7Br/c1-38-19-16-26(17-20-38)39(2)32(42)24-10-12-25(13-11-24)35-33-36-31-30(9-6-18-41(31)37-33)44-27-14-15-29-28(21-27)40(34(43)45-29)22-23-7-4-3-5-8-23;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;9-6-1-2-7-5(3-6)4-8(10)11-7;9-8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7/h3-15,18,21,26H,16-17,19-20,22H2,1-2H3,(H,35,37);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*1-8,16H,9H2;1-5H;1-3,9H,4H2;1-4H,5H2;1-5H,6H2
InChIKeyKPLUZPAWQGNAKQ-UHFFFAOYSA-N
XLogP20.99
TPSA446.22 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002486.98
LogP ≤ 520.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

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Related Compounds

bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid);4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bis(N,1-dimethylpiperidin-4-amine);N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 157103877
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N,1-dimethylpiperidin-4-amine;N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 158022974
2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434766
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[8-[1-(morpholine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 121434848
cyclopropylmethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121435007
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067029
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[8-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 121435010
4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 140729115
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
CID 160540182
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-(4-chlorophenyl)-4-(isocyanomethyl)piperidine-1-carboxylate;1-chloro-4-[1-(isocyanomethyl)cyclohexyl]benzene;4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;ethyl 2-[4-(4-chlorophenyl)-1-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]acetate
CID 157064672
1-[3-[[2-[4-[2-[methyl(propyl)amino]ethylamino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-en-1-one
CID 163918623
3-[[3-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
CID 58486082

Frequently Asked Questions

What is the IUPAC name of 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate (CID 159202503) is 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate is BrCc1ccccc1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Oc5ccc6oc(=O)n(Cc7ccccc7)c6c5)cccn4n3)cc2)CC1.O=C1Cc2cc(O)ccc2O1.O=C1Cc2ccccc2O1.O=S(=O)(OI(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.O=c1oc2ccc(O)cc2n1Cc1ccccc1.O=c1oc2ccc(O)cc2n1Cc1ccccc1.
What is the InChIKey of 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is KPLUZPAWQGNAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O4.C20H23BrN6O.2C14H11NO3.C8H5F6IO6S2.C8H6O3.C8H6O2.C7H7Br/c1-38-19-16-26(17-20-38)39(2)32(42)24-10-12-25(13-11-24)35-33-36-31-30(9-6-18-41(31)37-33)44-27-14-15-29-28(21-27)40(34(43)45-29)22-23-7-4-3-5-8-23;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10;9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14;9-6-1-2-7-5(3-6)4-8(10)11-7;9-8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7/h3-15,18,21,26H,16-17,19-20,22H2,1-2H3,(H,35,37);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*1-8,16H,9H2;1-5H;1-3,9H,4H2;1-4H,5H2;1-5H,6H2.
What are the key properties of 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate?
3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 2486.98 g/mol, XLogP of 20.99, 22 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1-benzofuran-2-one;bis(3-benzyl-5-hydroxy-1,3-benzoxazol-2-one);4-[[8-[(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)oxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bromomethylbenzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;5-hydroxy-3H-1-benzofuran-2-one;[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 159202503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).