5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide

C24H22F3N7O3 — CID 155074241

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4ncccc4OCC(F)(F)F)c(C)nc3C)ccc2n1
InChIInChI=1S/C24H22F3N7O3/c1-13-16(18-6-7-22-32-21(31-15(3)35)11-34(22)33-18)9-17(14(2)30-13)23(36)29-10-19-20(5-4-8-28-19)37-12-24(25,26)27/h4-9,11H,10,12H2,1-3H3,(H,29,36)(H,31,35)
InChIKeyXYHKFZXOLJTZCD-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.63
Rot. Bonds7

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 155074241) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID155074241
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4ncccc4OCC(F)(F)F)c(C)nc3C)ccc2n1
InChIInChI=1S/C24H22F3N7O3/c1-13-16(18-6-7-22-32-21(31-15(3)35)11-34(22)33-18)9-17(14(2)30-13)23(36)29-10-19-20(5-4-8-28-19)37-12-24(25,26)27/h4-9,11H,10,12H2,1-3H3,(H,29,36)(H,31,35)
InChIKeyXYHKFZXOLJTZCD-UHFFFAOYSA-N
XLogP3.63
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 155074241) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4ncccc4OCC(F)(F)F)c(C)nc3C)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is XYHKFZXOLJTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-13-16(18-6-7-22-32-21(31-15(3)35)11-34(22)33-18)9-17(14(2)30-13)23(36)29-10-19-20(5-4-8-28-19)37-12-24(25,26)27/h4-9,11H,10,12H2,1-3H3,(H,29,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155074241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).