(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

C53H39ClF3N15O5 — CID 172959081

IUPAC(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.CC(=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.OC(c1cc2cccnc2cc1F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C19H16FN7O2.C18H13FN4O2.C16H10ClFN4O/c1-10(24-25-19(21)29)14-4-5-17-23-9-16(27(17)26-14)18(28)12-7-11-3-2-6-22-15(11)8-13(12)20;1-10(24)14-4-5-17-21-9-16(23(17)22-14)18(25)12-7-11-3-2-6-20-15(11)8-13(12)19;17-14-3-4-15-20-8-13(22(15)21-14)16(23)10-6-9-2-1-5-19-12(9)7-11(10)18/h2-9,18,28H,1H3,(H3,21,25,29);2-9,18,25H,1H3;1-8,16,23H/b24-10+;;
InChIKeyYKXJQATWRDPDGR-UVNHIERFSA-N
MW1058.44 g/mol
LogP7.74
Rot. Bonds9

About (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (PubChem CID 172959081) has the molecular formula C53H39ClF3N15O5 and a molecular weight of 1058.44 g/mol. Its IUPAC name is (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.

Molecular Properties

Compound Name(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
PubChem CID172959081
Molecular FormulaC53H39ClF3N15O5
Molecular Weight1058.44 g/mol
Exact Mass1057.29
IUPAC Name(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.CC(=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.OC(c1cc2cccnc2cc1F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C19H16FN7O2.C18H13FN4O2.C16H10ClFN4O/c1-10(24-25-19(21)29)14-4-5-17-23-9-16(27(17)26-14)18(28)12-7-11-3-2-6-22-15(11)8-13(12)20;1-10(24)14-4-5-17-21-9-16(23(17)22-14)18(25)12-7-11-3-2-6-20-15(11)8-13(12)19;17-14-3-4-15-20-8-13(22(15)21-14)16(23)10-6-9-2-1-5-19-12(9)7-11(10)18/h2-9,18,28H,1H3,(H3,21,25,29);2-9,18,25H,1H3;1-8,16,23H/b24-10+;;
InChIKeyYKXJQATWRDPDGR-UVNHIERFSA-N
XLogP7.74
TPSA274.48 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.44
LogP ≤ 57.74
H-Bond Donors ≤ 55
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-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The IUPAC name of (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (CID 172959081) is (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.
What is the SMILES notation for (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The canonical SMILES for (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.CC(=O)c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1.OC(c1cc2cccnc2cc1F)c1cnc2ccc(Cl)nn12.
What is the InChIKey of (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The InChIKey is YKXJQATWRDPDGR-UVNHIERFSA-N. The full InChI is InChI=1S/C19H16FN7O2.C18H13FN4O2.C16H10ClFN4O/c1-10(24-25-19(21)29)14-4-5-17-23-9-16(27(17)26-14)18(28)12-7-11-3-2-6-22-15(11)8-13(12)20;1-10(24)14-4-5-17-21-9-16(23(17)22-14)18(25)12-7-11-3-2-6-20-15(11)8-13(12)19;17-14-3-4-15-20-8-13(22(15)21-14)16(23)10-6-9-2-1-5-19-12(9)7-11(10)18/h2-9,18,28H,1H3,(H3,21,25,29);2-9,18,25H,1H3;1-8,16,23H/b24-10+;;.
What are the key properties of (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
(6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea has a molecular weight of 1058.44 g/mol, XLogP of 7.74, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloroimidazo[1,2-b]pyridazin-3-yl)-(7-fluoroquinolin-6-yl)methanol;1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethanone;[(E)-1-[3-[(7-fluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is sourced from PubChem (CID 172959081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).