4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C29H33FN7O2+ — CID 123682285

IUPAC4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCCC[n+]1cc(F)cc(Oc2cc(NCC3CNC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
InChIInChI=1S/C29H32FN7O2/c1-3-8-36-16-21(30)10-23(17-36)39-27-11-25(32-14-19-12-31-13-19)28-33-15-26(37(28)35-27)20-4-7-24(18(2)9-20)29(38)34-22-5-6-22/h4,7,9-11,15-17,19,22,31H,3,5-6,8,12-14H2,1-2H3,(H-,32,34,35,38)/p+1
InChIKeyZWOMEHKOPRKIDE-UHFFFAOYSA-O
MW530.63 g/mol
LogP3.86
Rot. Bonds10

About 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 123682285) has the molecular formula C29H33FN7O2+ and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID123682285
Molecular FormulaC29H33FN7O2+
Molecular Weight530.63 g/mol
Exact Mass530.27
IUPAC Name4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCCC[n+]1cc(F)cc(Oc2cc(NCC3CNC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
InChIInChI=1S/C29H32FN7O2/c1-3-8-36-16-21(30)10-23(17-36)39-27-11-25(32-14-19-12-31-13-19)28-33-15-26(37(28)35-27)20-4-7-24(18(2)9-20)29(38)34-22-5-6-22/h4,7,9-11,15-17,19,22,31H,3,5-6,8,12-14H2,1-2H3,(H-,32,34,35,38)/p+1
InChIKeyZWOMEHKOPRKIDE-UHFFFAOYSA-O
XLogP3.86
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 123682285) is 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is CCC[n+]1cc(F)cc(Oc2cc(NCC3CNC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.
What is the InChIKey of 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is ZWOMEHKOPRKIDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32FN7O2/c1-3-8-36-16-21(30)10-23(17-36)39-27-11-25(32-14-19-12-31-13-19)28-33-15-26(37(28)35-27)20-4-7-24(18(2)9-20)29(38)34-22-5-6-22/h4,7,9-11,15-17,19,22,31H,3,5-6,8,12-14H2,1-2H3,(H-,32,34,35,38)/p+1.
What are the key properties of 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 530.63 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(azetidin-3-ylmethylamino)-6-(5-fluoro-1-propylpyridin-1-ium-3-yl)oxyimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 123682285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).