[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate

C17H12F2N4O2 — CID 16624810

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1n[nH]c2ccccc12
InChIInChI=1S/C17H12F2N4O2/c18-17(19)23-13-8-4-3-7-12(13)20-14(23)9-25-16(24)15-10-5-1-2-6-11(10)21-22-15/h1-8,17H,9H2,(H,21,22)
InChIKeyXMBDZKJIGVLYBK-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.66
Rot. Bonds4

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate (PubChem CID 16624810) has the molecular formula C17H12F2N4O2 and a molecular weight of 342.31 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
PubChem CID16624810
Molecular FormulaC17H12F2N4O2
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1n[nH]c2ccccc12
InChIInChI=1S/C17H12F2N4O2/c18-17(19)23-13-8-4-3-7-12(13)20-14(23)9-25-16(24)15-10-5-1-2-6-11(10)21-22-15/h1-8,17H,9H2,(H,21,22)
InChIKeyXMBDZKJIGVLYBK-UHFFFAOYSA-N
XLogP3.66
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate (CID 16624810) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate is O=C(OCc1nc2ccccc2n1C(F)F)c1n[nH]c2ccccc12.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The InChIKey is XMBDZKJIGVLYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2/c18-17(19)23-13-8-4-3-7-12(13)20-14(23)9-25-16(24)15-10-5-1-2-6-11(10)21-22-15/h1-8,17H,9H2,(H,21,22).
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 16624810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).