6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one

C21H14F2N6O4 — CID 169290125

IUPAC6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2nc3ccc(OCc4ccc(-c5nnc(C(F)F)o5)cn4)cc3o2)ccc1=O
InChIInChI=1S/C21H14F2N6O4/c1-29-17(30)7-6-15(28-29)20-25-14-5-4-13(8-16(14)32-20)31-10-12-3-2-11(9-24-12)19-26-27-21(33-19)18(22)23/h2-9,18H,10H2,1H3
InChIKeyVNDXQBCFPFXSCC-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.55
Rot. Bonds6

About 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one

6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one (PubChem CID 169290125) has the molecular formula C21H14F2N6O4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one
PubChem CID169290125
Molecular FormulaC21H14F2N6O4
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2nc3ccc(OCc4ccc(-c5nnc(C(F)F)o5)cn4)cc3o2)ccc1=O
InChIInChI=1S/C21H14F2N6O4/c1-29-17(30)7-6-15(28-29)20-25-14-5-4-13(8-16(14)32-20)31-10-12-3-2-11(9-24-12)19-26-27-21(33-19)18(22)23/h2-9,18H,10H2,1H3
InChIKeyVNDXQBCFPFXSCC-UHFFFAOYSA-N
XLogP3.55
TPSA121.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one (CID 169290125) is 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one is Cn1nc(-c2nc3ccc(OCc4ccc(-c5nnc(C(F)F)o5)cn4)cc3o2)ccc1=O.
What is the InChIKey of 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one?
The InChIKey is VNDXQBCFPFXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O4/c1-29-17(30)7-6-15(28-29)20-25-14-5-4-13(8-16(14)32-20)31-10-12-3-2-11(9-24-12)19-26-27-21(33-19)18(22)23/h2-9,18H,10H2,1H3.
What are the key properties of 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one?
6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one has a molecular weight of 452.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-1,3-benzoxazol-2-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 169290125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).