[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine

C18H15F2N7O — CID 162722245

IUPAC[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
SMILESNCc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C18H15F2N7O/c19-16(20)18-25-24-17(28-18)12-3-1-11(2-4-12)9-27-10-15(23-26-27)13-5-6-14(7-21)22-8-13/h1-6,8,10,16H,7,9,21H2
InChIKeyWGKQEGGSVOCJKQ-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.83
Rot. Bonds6

About [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine

[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine (PubChem CID 162722245) has the molecular formula C18H15F2N7O and a molecular weight of 383.36 g/mol. Its IUPAC name is [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
PubChem CID162722245
Molecular FormulaC18H15F2N7O
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
SMILESNCc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1
InChIInChI=1S/C18H15F2N7O/c19-16(20)18-25-24-17(28-18)12-3-1-11(2-4-12)9-27-10-15(23-26-27)13-5-6-14(7-21)22-8-13/h1-6,8,10,16H,7,9,21H2
InChIKeyWGKQEGGSVOCJKQ-UHFFFAOYSA-N
XLogP2.83
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The IUPAC name of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine (CID 162722245) is [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The canonical SMILES for [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine is NCc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cn1.
What is the InChIKey of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The InChIKey is WGKQEGGSVOCJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N7O/c19-16(20)18-25-24-17(28-18)12-3-1-11(2-4-12)9-27-10-15(23-26-27)13-5-6-14(7-21)22-8-13/h1-6,8,10,16H,7,9,21H2.
What are the key properties of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine has a molecular weight of 383.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 162722245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).