6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

C105H103F4N27O16 — CID 161131947

About 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 161131947) has the molecular formula C105H103F4N27O16 and a molecular weight of 2075.14 g/mol. Its IUPAC name is 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
• PubChem CID: 161131947
• Molecular Formula: C105H103F4N27O16
• Molecular Weight: 2075.14 g/mol
• Exact Mass: 2073.80
• IUPAC Name: 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
• SMILES: CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.O=C(O)C(O)C(O)C(=O)O.OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.[H]/N=C(/C=C\C(=C)Oc1ccnc2cc(OC)ccc12)NC(=O)c1c(C)n(CC(C)(C)O)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C33H37F2N7O4.C30H31N5O5.C19H13F2N7.C19H16N8O.C4H6O6/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23;1-19(40-25-15-16-32-24-17-22(39-5)12-13-23(24)25)11-14-26(31)33-28(36)27-20(2)34(18-30(3,4)38)35(29(27)37)21-9-7-6-8-10-21;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16;5-1(3(7)8)2(6)4(9)10/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45);6-17,38H,1,18H2,2-5H3,(H2,31,33,36);2-11H,1H3;1-5,8-10,12,28H,6-7,11H2;1-2,5-6H,(H,7,8)(H,9,10)/b;14-11-
• InChIKey: AUVAMOPJGGPSBQ-QWCLWLPFSA-N
• XLogP: 11.65
• TPSA: 546.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.14
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?

The IUPAC name of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (CID 161131947) is 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.

What is the SMILES notation for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?

The canonical SMILES for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.O=C(O)C(O)C(O)C(=O)O.OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.[H]/N=C(/C=C\C(=C)Oc1ccnc2cc(OC)ccc12)NC(=O)c1c(C)n(CC(C)(C)O)n(-c2ccccc2)c1=O.

What is the InChIKey of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?

The InChIKey is AUVAMOPJGGPSBQ-QWCLWLPFSA-N. The full InChI is InChI=1S/C33H37F2N7O4.C30H31N5O5.C19H13F2N7.C19H16N8O.C4H6O6/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23;1-19(40-25-15-16-32-24-17-22(39-5)12-13-23(24)25)11-14-26(31)33-28(36)27-20(2)34(18-30(3,4)38)35(29(27)37)21-9-7-6-8-10-21;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16;5-1(3(7)8)2(6)4(9)10/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45);6-17,38H,1,18H2,2-5H3,(H2,31,33,36);2-11H,1H3;1-5,8-10,12,28H,6-7,11H2;1-2,5-6H,(H,7,8)(H,9,10)/b;14-11-;;;.

What are the key properties of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?

6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 2075.14 g/mol, XLogP of 11.65, 28 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2,3-dihydroxybutanedioic acid;1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-(2-hydroxy-2-methylpropyl)-N-[(2Z)-4-(7-methoxyquinolin-4-yl)oxypenta-2,4-dienimidoyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 161131947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).