6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole

C21H22F3N7 — CID 170593572

IUPAC6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole
SMILESCCN1CCC(n2nc3cc(-c4cc(C(F)F)c5nc(C)cn5n4)cc(F)c3n2)CC1
InChIInChI=1S/C21H22F3N7/c1-3-29-6-4-14(5-7-29)31-27-18-9-13(8-16(22)19(18)28-31)17-10-15(20(23)24)21-25-12(2)11-30(21)26-17/h8-11,14,20H,3-7H2,1-2H3
InChIKeyQCKDWHOJBYAIMI-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.18
Rot. Bonds4

About 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole

6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole (PubChem CID 170593572) has the molecular formula C21H22F3N7 and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole.

Molecular Properties

Compound Name6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole
PubChem CID170593572
Molecular FormulaC21H22F3N7
Molecular Weight429.45 g/mol
Exact Mass429.19
IUPAC Name6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole
SMILESCCN1CCC(n2nc3cc(-c4cc(C(F)F)c5nc(C)cn5n4)cc(F)c3n2)CC1
InChIInChI=1S/C21H22F3N7/c1-3-29-6-4-14(5-7-29)31-27-18-9-13(8-16(22)19(18)28-31)17-10-15(20(23)24)21-25-12(2)11-30(21)26-17/h8-11,14,20H,3-7H2,1-2H3
InChIKeyQCKDWHOJBYAIMI-UHFFFAOYSA-N
XLogP4.18
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole?
The IUPAC name of 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole (CID 170593572) is 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole.
What is the SMILES notation for 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole?
The canonical SMILES for 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole is CCN1CCC(n2nc3cc(-c4cc(C(F)F)c5nc(C)cn5n4)cc(F)c3n2)CC1.
What is the InChIKey of 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole?
The InChIKey is QCKDWHOJBYAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7/c1-3-29-6-4-14(5-7-29)31-27-18-9-13(8-16(22)19(18)28-31)17-10-15(20(23)24)21-25-12(2)11-30(21)26-17/h8-11,14,20H,3-7H2,1-2H3.
What are the key properties of 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole?
6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole has a molecular weight of 429.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole is sourced from PubChem (CID 170593572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).