6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole

C18H17FN6O — CID 126910409

IUPAC6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole
SMILESCc1ccc2nnc(C3CCN(c4nc5ccc(F)cc5o4)CC3)n2n1
InChIInChI=1S/C18H17FN6O/c1-11-2-5-16-21-22-17(25(16)23-11)12-6-8-24(9-7-12)18-20-14-4-3-13(19)10-15(14)26-18/h2-5,10,12H,6-9H2,1H3
InChIKeyGTJUFANVRFWJSH-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.10
Rot. Bonds2

About 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole

6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 126910409) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole
PubChem CID126910409
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole
SMILESCc1ccc2nnc(C3CCN(c4nc5ccc(F)cc5o4)CC3)n2n1
InChIInChI=1S/C18H17FN6O/c1-11-2-5-16-21-22-17(25(16)23-11)12-6-8-24(9-7-12)18-20-14-4-3-13(19)10-15(14)26-18/h2-5,10,12H,6-9H2,1H3
InChIKeyGTJUFANVRFWJSH-UHFFFAOYSA-N
XLogP3.10
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole (CID 126910409) is 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole is Cc1ccc2nnc(C3CCN(c4nc5ccc(F)cc5o4)CC3)n2n1.
What is the InChIKey of 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is GTJUFANVRFWJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-11-2-5-16-21-22-17(25(16)23-11)12-6-8-24(9-7-12)18-20-14-4-3-13(19)10-15(14)26-18/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole?
6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 352.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 126910409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).