tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

C97H87ClFN25O10S — CID 158628829

About tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (PubChem CID 158628829) has the molecular formula C97H87ClFN25O10S and a molecular weight of 1849.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• PubChem CID: 158628829
• Molecular Formula: C97H87ClFN25O10S
• Molecular Weight: 1849.45 g/mol
• Exact Mass: 1847.65
• IUPAC Name: tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• SMILES: COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)OC(C)(C)C6)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(C)cs5)nn34)ccnc2c1
• InChI: InChI=1S/C29H32N8O4.C26H23N5O3.C22H15ClFN5O2.C20H17N7OS/c1-29(2,3)41-28(38)35-13-10-20(11-14-35)36-17-19(16-31-36)23-7-8-26-32-33-27(37(26)34-23)18-40-25-9-12-30-24-15-21(39-4)5-6-22(24)25;1-26(2)14-17-5-4-16(12-23(17)34-26)20-8-9-24-28-29-25(31(24)30-20)15-33-22-10-11-27-21-13-18(32-3)6-7-19(21)22;1-30-16-2-3-17-19(11-16)25-7-6-20(17)31-12-22-27-26-21-5-4-18(28-29(21)22)13-8-14(23)10-15(24)9-13;1-12-7-17(29-11-12)14-3-4-18-24-25-19(27(18)26-14)10-22-15-5-6-21-16-8-13(28-2)9-23-20(15)16/h5-9,12,15-17,20H,10-11,13-14,18H2,1-4H3;4-13H,14-15H2,1-3H3;2-11H,12H2,1H3;3-9,11H,10H2,1-2H3,(H,21,22)
• InChIKey: HYXYGHIQFYAPGP-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 370.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.45
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The IUPAC name of tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (CID 158628829) is tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

What is the SMILES notation for tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The canonical SMILES for tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)OC(C)(C)C6)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(C)cs5)nn34)ccnc2c1.

What is the InChIKey of tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The InChIKey is HYXYGHIQFYAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4.C26H23N5O3.C22H15ClFN5O2.C20H17N7OS/c1-29(2,3)41-28(38)35-13-10-20(11-14-35)36-17-19(16-31-36)23-7-8-26-32-33-27(37(26)34-23)18-40-25-9-12-30-24-15-21(39-4)5-6-22(24)25;1-26(2)14-17-5-4-16(12-23(17)34-26)20-8-9-24-28-29-25(31(24)30-20)15-33-22-10-11-27-21-13-18(32-3)6-7-19(21)22;1-30-16-2-3-17-19(11-16)25-7-6-20(17)31-12-22-27-26-21-5-4-18(28-29(21)22)13-8-14(23)10-15(24)9-13;1-12-7-17(29-11-12)14-3-4-18-24-25-19(27(18)26-14)10-22-15-5-6-21-16-8-13(28-2)9-23-20(15)16/h5-9,12,15-17,20H,10-11,13-14,18H2,1-4H3;4-13H,14-15H2,1-3H3;2-11H,12H2,1H3;3-9,11H,10H2,1-2H3,(H,21,22).

What are the key properties of tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine has a molecular weight of 1849.45 g/mol, XLogP of 17.78, 21 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;4-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-N-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 158628829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).