5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole

C20H19FN6O — CID 71585294

IUPAC5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
SMILESCn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1
InChIInChI=1S/C20H19FN6O/c1-26-12-14(11-22-26)17-3-5-19(24-23-17)27-8-6-13(7-9-27)20-16-10-15(21)2-4-18(16)28-25-20/h2-5,10-13H,6-9H2,1H3
InChIKeyBCMSTTNXNSZKPL-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.54
Rot. Bonds3

About 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole

5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 71585294) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID71585294
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
SMILESCn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1
InChIInChI=1S/C20H19FN6O/c1-26-12-14(11-22-26)17-3-5-19(24-23-17)27-8-6-13(7-9-27)20-16-10-15(21)2-4-18(16)28-25-20/h2-5,10-13H,6-9H2,1H3
InChIKeyBCMSTTNXNSZKPL-UHFFFAOYSA-N
XLogP3.54
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole (CID 71585294) is 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole is Cn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1.
What is the InChIKey of 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is BCMSTTNXNSZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-26-12-14(11-22-26)17-3-5-19(24-23-17)27-8-6-13(7-9-27)20-16-10-15(21)2-4-18(16)28-25-20/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole?
5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 378.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 71585294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).