5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine

C17H11F4N7O — CID 162721884

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3F)nn2)cn1
InChIInChI=1S/C17H11F4N7O/c18-13-9(1-3-10(14(13)19)16-25-26-17(29-16)15(20)21)6-28-7-11(24-27-28)8-2-4-12(22)23-5-8/h1-5,7,15H,6H2,(H2,22,23)
InChIKeyVWMYIUMAPMTYHC-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.24
Rot. Bonds5

About 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine (PubChem CID 162721884) has the molecular formula C17H11F4N7O and a molecular weight of 405.32 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
PubChem CID162721884
Molecular FormulaC17H11F4N7O
Molecular Weight405.32 g/mol
Exact Mass405.10
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3F)nn2)cn1
InChIInChI=1S/C17H11F4N7O/c18-13-9(1-3-10(14(13)19)16-25-26-17(29-16)15(20)21)6-28-7-11(24-27-28)8-2-4-12(22)23-5-8/h1-5,7,15H,6H2,(H2,22,23)
InChIKeyVWMYIUMAPMTYHC-UHFFFAOYSA-N
XLogP3.24
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.24
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]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine (CID 162721884) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine is Nc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3F)nn2)cn1.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine?
The InChIKey is VWMYIUMAPMTYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N7O/c18-13-9(1-3-10(14(13)19)16-25-26-17(29-16)15(20)21)6-28-7-11(24-27-28)8-2-4-12(22)23-5-8/h1-5,7,15H,6H2,(H2,22,23).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine has a molecular weight of 405.32 g/mol, XLogP of 3.24, 5 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]-2,3-difluorophenyl]methyl]triazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 162721884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).