6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone

C136H111F6N35O7S5 — CID 159523482

About 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone

6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone (PubChem CID 159523482) has the molecular formula C136H111F6N35O7S5 and a molecular weight of 2621.94 g/mol. Its IUPAC name is 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone
• PubChem CID: 159523482
• Molecular Formula: C136H111F6N35O7S5
• Molecular Weight: 2621.94 g/mol
• Exact Mass: 2619.79
• IUPAC Name: 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone
• SMILES: CC(C)N1CCN(C(=O)c2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)s2)CC1.COCCN(CCOC)C(=O)c1ccc(-c2ccc3nnc(Cc4ccc5c(c4)CCC5)n3n2)s1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cccnc3)nn12.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cccs3)nn12.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12.O=C(c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H27N7OS.C26H29N5O3S.C24H20N6O3S2.2C20H12F2N6.C19H11F2N5S/c1-18(2)32-12-14-33(15-13-32)27(35)24-9-8-23(36-24)22-7-10-25-29-30-26(34(25)31-22)17-19-5-6-21-20(16-19)4-3-11-28-21;1-33-14-12-30(13-15-34-2)26(32)23-10-9-22(35-23)21-8-11-24-27-28-25(31(24)29-21)17-18-6-7-19-4-3-5-20(19)16-18;31-24(29-10-12-35(32,33)13-11-29)21-7-6-20(34-21)19-5-8-22-26-27-23(30(22)28-19)15-16-3-4-18-17(14-16)2-1-9-25-18;21-20(22,15-5-6-16-13(11-15)3-2-10-24-16)19-26-25-18-8-7-17(27-28(18)19)14-4-1-9-23-12-14;21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13;20-19(21,13-5-6-14-12(11-13)3-1-9-22-14)18-24-23-17-8-7-15(25-26(17)18)16-4-2-10-27-16/h3-11,16,18H,12-15,17H2,1-2H3;6-11,16H,3-5,12-15,17H2,1-2H3;1-9,14H,10-13,15H2;2*1-12H;1-11H
• InChIKey: MCCGBPAYUZXNOL-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 465.48 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.94
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone?

The IUPAC name of 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone (CID 159523482) is 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone.

What is the SMILES notation for 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone?

The canonical SMILES for 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone is CC(C)N1CCN(C(=O)c2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)s2)CC1.COCCN(CCOC)C(=O)c1ccc(-c2ccc3nnc(Cc4ccc5c(c4)CCC5)n3n2)s1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cccnc3)nn12.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cccs3)nn12.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12.O=C(c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1)N1CCS(=O)(=O)CC1.

What is the InChIKey of 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone?

The InChIKey is MCCGBPAYUZXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS.C26H29N5O3S.C24H20N6O3S2.2C20H12F2N6.C19H11F2N5S/c1-18(2)32-12-14-33(15-13-32)27(35)24-9-8-23(36-24)22-7-10-25-29-30-26(34(25)31-22)17-19-5-6-21-20(16-19)4-3-11-28-21;1-33-14-12-30(13-15-34-2)26(32)23-10-9-22(35-23)21-8-11-24-27-28-25(31(24)29-21)17-18-6-7-19-4-3-5-20(19)16-18;31-24(29-10-12-35(32,33)13-11-29)21-7-6-20(34-21)19-5-8-22-26-27-23(30(22)28-19)15-16-3-4-18-17(14-16)2-1-9-25-18;21-20(22,15-5-6-16-13(11-15)3-2-10-24-16)19-26-25-18-8-7-17(27-28(18)19)14-4-1-9-23-12-14;21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13;20-19(21,13-5-6-14-12(11-13)3-1-9-22-14)18-24-23-17-8-7-15(25-26(17)18)16-4-2-10-27-16/h3-11,16,18H,12-15,17H2,1-2H3;6-11,16H,3-5,12-15,17H2,1-2H3;1-9,14H,10-13,15H2;2*1-12H;1-11H.

What are the key properties of 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone?

6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone has a molecular weight of 2621.94 g/mol, XLogP of 22.98, 28 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 159523482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).