6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C17H20FN7 — CID 163351966

IUPAC6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCN(Cc4ccncc4F)C(C)C3)nn12
InChIInChI=1S/C17H20FN7/c1-12-10-24(17-4-3-16-21-20-13(2)25(16)22-17)8-7-23(12)11-14-5-6-19-9-15(14)18/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyUBROSJRVFPYTOX-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.68
Rot. Bonds3

About 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 163351966) has the molecular formula C17H20FN7 and a molecular weight of 341.39 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID163351966
Molecular FormulaC17H20FN7
Molecular Weight341.39 g/mol
Exact Mass341.18
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCN(Cc4ccncc4F)C(C)C3)nn12
InChIInChI=1S/C17H20FN7/c1-12-10-24(17-4-3-16-21-20-13(2)25(16)22-17)8-7-23(12)11-14-5-6-19-9-15(14)18/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyUBROSJRVFPYTOX-UHFFFAOYSA-N
XLogP1.68
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 163351966) is 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(N3CCN(Cc4ccncc4F)C(C)C3)nn12.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is UBROSJRVFPYTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7/c1-12-10-24(17-4-3-16-21-20-13(2)25(16)22-17)8-7-23(12)11-14-5-6-19-9-15(14)18/h3-6,9,12H,7-8,10-11H2,1-2H3.
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 341.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 163351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).