6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane

C21H23BrF2N6O2 — CID 157134090

IUPAC6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)c1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1
InChIInChI=1S/C17H15BrF2N6.C4H8O2/c1-16(2,3)12-9-26-13(21-12)7-5-11(24-26)17(19,20)15-23-22-14-6-4-10(18)8-25(14)15;1-2-6-4-3-5-1/h4-9H,1-3H3;1-4H2
InChIKeyAJKMNZKADYCNHY-UHFFFAOYSA-N
MW509.36 g/mol
LogP4.01
Rot. Bonds2

About 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane

6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane (PubChem CID 157134090) has the molecular formula C21H23BrF2N6O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane.

Molecular Properties

Compound Name6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane
PubChem CID157134090
Molecular FormulaC21H23BrF2N6O2
Molecular Weight509.36 g/mol
Exact Mass508.10
IUPAC Name6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)c1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1
InChIInChI=1S/C17H15BrF2N6.C4H8O2/c1-16(2,3)12-9-26-13(21-12)7-5-11(24-26)17(19,20)15-23-22-14-6-4-10(18)8-25(14)15;1-2-6-4-3-5-1/h4-9H,1-3H3;1-4H2
InChIKeyAJKMNZKADYCNHY-UHFFFAOYSA-N
XLogP4.01
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(2-Bromophenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 145957961
7-[[2-(3-Fluoropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11247896
7-[2-(3-Fluoro-pyridin-2-YL)-imidazol-1-ylmethyl]-2-isopropoxy-8-propyl-[1,2,4]-triazolo[1,5-C]pyrimidine
CID 11269450
2-(Ethoxymethyl)-7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11292367
2-(Ethoxymethyl)-7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11326891
2-Ethoxy-7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11440417
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methoxy-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11474076
3-[2-[(3R,5S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methylpiperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344466
3-[2-[(3R,5R)-3-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methylpiperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344624
3-[2-[(3S,5R)-3-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methylpiperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344638
3-[2-[(3S,5S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methylpiperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139350741
2-[2-(4-Bromophenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 145957514

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane?
The IUPAC name of 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane (CID 157134090) is 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane.
What is the SMILES notation for 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane?
The canonical SMILES for 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane is C1COCCO1.CC(C)(C)c1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.
What is the InChIKey of 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane?
The InChIKey is AJKMNZKADYCNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N6.C4H8O2/c1-16(2,3)12-9-26-13(21-12)7-5-11(24-26)17(19,20)15-23-22-14-6-4-10(18)8-25(14)15;1-2-6-4-3-5-1/h4-9H,1-3H3;1-4H2.
What are the key properties of 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane?
6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane has a molecular weight of 509.36 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridine;1,4-dioxane is sourced from PubChem (CID 157134090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).