6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine

C18H13F2N9O — CID 162722328

IUPAC6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[nH]1
InChIInChI=1S/C18H13F2N9O/c19-15(20)17-27-26-16(30-17)10-1-3-11(22-6-10)7-29-8-14(25-28-29)9-2-4-12-13(5-9)24-18(21)23-12/h1-6,8,15H,7H2,(H3,21,23,24)
InChIKeyYOYFJCZMVRKKEY-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.83
Rot. Bonds5

About 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine

6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine (PubChem CID 162722328) has the molecular formula C18H13F2N9O and a molecular weight of 409.36 g/mol. Its IUPAC name is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
PubChem CID162722328
Molecular FormulaC18H13F2N9O
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[nH]1
InChIInChI=1S/C18H13F2N9O/c19-15(20)17-27-26-16(30-17)10-1-3-11(22-6-10)7-29-8-14(25-28-29)9-2-4-12-13(5-9)24-18(21)23-12/h1-6,8,15H,7H2,(H3,21,23,24)
InChIKeyYOYFJCZMVRKKEY-UHFFFAOYSA-N
XLogP2.83
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]triazol-4-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine (CID 162722328) is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[nH]1.
What is the InChIKey of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
The InChIKey is YOYFJCZMVRKKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N9O/c19-15(20)17-27-26-16(30-17)10-1-3-11(22-6-10)7-29-8-14(25-28-29)9-2-4-12-13(5-9)24-18(21)23-12/h1-6,8,15H,7H2,(H3,21,23,24).
What are the key properties of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine has a molecular weight of 409.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]triazol-4-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 162722328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).