[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine

C18H13F4N7O — CID 162722781

IUPAC[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
SMILESNCc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cn1
InChIInChI=1S/C18H13F4N7O/c19-13-3-10(17-26-27-18(30-17)16(21)22)4-14(20)12(13)7-29-8-15(25-28-29)9-1-2-11(5-23)24-6-9/h1-4,6,8,16H,5,7,23H2
InChIKeyHSQKGAWTNFIKHQ-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.11
Rot. Bonds6

About [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine

[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine (PubChem CID 162722781) has the molecular formula C18H13F4N7O and a molecular weight of 419.34 g/mol. Its IUPAC name is [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
PubChem CID162722781
Molecular FormulaC18H13F4N7O
Molecular Weight419.34 g/mol
Exact Mass419.11
IUPAC Name[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine
SMILESNCc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cn1
InChIInChI=1S/C18H13F4N7O/c19-13-3-10(17-26-27-18(30-17)16(21)22)4-14(20)12(13)7-29-8-15(25-28-29)9-1-2-11(5-23)24-6-9/h1-4,6,8,16H,5,7,23H2
InChIKeyHSQKGAWTNFIKHQ-UHFFFAOYSA-N
XLogP3.11
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.11
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]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The IUPAC name of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine (CID 162722781) is [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The canonical SMILES for [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine is NCc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cn1.
What is the InChIKey of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
The InChIKey is HSQKGAWTNFIKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N7O/c19-13-3-10(17-26-27-18(30-17)16(21)22)4-14(20)12(13)7-29-8-15(25-28-29)9-1-2-11(5-23)24-6-9/h1-4,6,8,16H,5,7,23H2.
What are the key properties of [5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine?
[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine has a molecular weight of 419.34 g/mol, XLogP of 3.11, 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]-2,6-difluorophenyl]methyl]triazol-4-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 162722781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).