6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one

C20H14F2N6O2 — CID 162722369

IUPAC6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc21
InChIInChI=1S/C20H14F2N6O2/c21-17(22)20-27-26-19(30-20)13-3-4-15(23-7-13)10-28-9-14(8-25-28)11-1-2-12-6-24-18(29)16(12)5-11/h1-5,7-9,17H,6,10H2,(H,24,29)
InChIKeyPKHDIFGFNLONRT-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.22
Rot. Bonds5

About 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one

6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one (PubChem CID 162722369) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one
PubChem CID162722369
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc21
InChIInChI=1S/C20H14F2N6O2/c21-17(22)20-27-26-19(30-20)13-3-4-15(23-7-13)10-28-9-14(8-25-28)11-1-2-12-6-24-18(29)16(12)5-11/h1-5,7-9,17H,6,10H2,(H,24,29)
InChIKeyPKHDIFGFNLONRT-UHFFFAOYSA-N
XLogP3.22
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one (CID 162722369) is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc21.
What is the InChIKey of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is PKHDIFGFNLONRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c21-17(22)20-27-26-19(30-20)13-3-4-15(23-7-13)10-28-9-14(8-25-28)11-1-2-12-6-24-18(29)16(12)5-11/h1-5,7-9,17H,6,10H2,(H,24,29).
What are the key properties of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one?
6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 408.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162722369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).