1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one

C21H16F3N7O2 — CID 155729705

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one
SMILESCn1nccc1-c1cc2c(cc1F)n(Cc1ccc(-c3nnc(C(F)F)o3)cn1)c(=O)n2C
InChIInChI=1S/C21H16F3N7O2/c1-29-16-7-13(15-5-6-26-30(15)2)14(22)8-17(16)31(21(29)32)10-12-4-3-11(9-25-12)19-27-28-20(33-19)18(23)24/h3-9,18H,10H2,1-2H3
InChIKeyUXEFASXPVAJHFA-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.31
Rot. Bonds5

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one (PubChem CID 155729705) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one
PubChem CID155729705
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one
SMILESCn1nccc1-c1cc2c(cc1F)n(Cc1ccc(-c3nnc(C(F)F)o3)cn1)c(=O)n2C
InChIInChI=1S/C21H16F3N7O2/c1-29-16-7-13(15-5-6-26-30(15)2)14(22)8-17(16)31(21(29)32)10-12-4-3-11(9-25-12)19-27-28-20(33-19)18(23)24/h3-9,18H,10H2,1-2H3
InChIKeyUXEFASXPVAJHFA-UHFFFAOYSA-N
XLogP3.31
TPSA96.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one (CID 155729705) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one is Cn1nccc1-c1cc2c(cc1F)n(Cc1ccc(-c3nnc(C(F)F)o3)cn1)c(=O)n2C.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one?
The InChIKey is UXEFASXPVAJHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c1-29-16-7-13(15-5-6-26-30(15)2)14(22)8-17(16)31(21(29)32)10-12-4-3-11(9-25-12)19-27-28-20(33-19)18(23)24/h3-9,18H,10H2,1-2H3.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one has a molecular weight of 455.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-(2-methylpyrazol-3-yl)benzimidazol-2-one is sourced from PubChem (CID 155729705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).