6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea

C50H33ClF6N18O2 — CID 172957317

IUPAC6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.CC(=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C18H14F2N8O.C17H11F2N5O.C15H8ClF2N5/c1-10(23-26-17(21)29)13-6-7-15-24-25-16(28(15)27-13)18(19,20)12-4-5-14-11(9-12)3-2-8-22-14;1-10(25)13-6-7-15-21-22-16(24(15)23-13)17(18,19)12-4-5-14-11(9-12)3-2-8-20-14;16-12-5-6-13-20-21-14(23(13)22-12)15(17,18)10-3-4-11-9(8-10)2-1-7-19-11/h2-9H,1H3,(H3,21,26,29);2-9H,1H3;1-8H/b23-10+;;
InChIKeyONSYHVBJBKRHPL-NEDRVQLESA-N
MW1067.38 g/mol
LogP8.69
Rot. Bonds9

About 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea

6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea (PubChem CID 172957317) has the molecular formula C50H33ClF6N18O2 and a molecular weight of 1067.38 g/mol. Its IUPAC name is 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea.

Molecular Properties

Compound Name6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
PubChem CID172957317
Molecular FormulaC50H33ClF6N18O2
Molecular Weight1067.38 g/mol
Exact Mass1066.26
IUPAC Name6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.CC(=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C18H14F2N8O.C17H11F2N5O.C15H8ClF2N5/c1-10(23-26-17(21)29)13-6-7-15-24-25-16(28(15)27-13)18(19,20)12-4-5-14-11(9-12)3-2-8-22-14;1-10(25)13-6-7-15-21-22-16(24(15)23-13)17(18,19)12-4-5-14-11(9-12)3-2-8-20-14;16-12-5-6-13-20-21-14(23(13)22-12)15(17,18)10-3-4-11-9(8-10)2-1-7-19-11/h2-9H,1H3,(H3,21,26,29);2-9H,1H3;1-8H/b23-10+;;
InChIKeyONSYHVBJBKRHPL-NEDRVQLESA-N
XLogP8.69
TPSA252.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.38
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The IUPAC name of 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea (CID 172957317) is 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea.
What is the SMILES notation for 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The canonical SMILES for 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.CC(=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(Cl)nn12.
What is the InChIKey of 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The InChIKey is ONSYHVBJBKRHPL-NEDRVQLESA-N. The full InChI is InChI=1S/C18H14F2N8O.C17H11F2N5O.C15H8ClF2N5/c1-10(23-26-17(21)29)13-6-7-15-24-25-16(28(15)27-13)18(19,20)12-4-5-14-11(9-12)3-2-8-22-14;1-10(25)13-6-7-15-21-22-16(24(15)23-13)17(18,19)12-4-5-14-11(9-12)3-2-8-20-14;16-12-5-6-13-20-21-14(23(13)22-12)15(17,18)10-3-4-11-9(8-10)2-1-7-19-11/h2-9H,1H3,(H3,21,26,29);2-9H,1H3;1-8H/b23-10+;;.
What are the key properties of 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea has a molecular weight of 1067.38 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-difluoromethyl]quinoline;1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea is sourced from PubChem (CID 172957317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).