2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C21H18F3N7O — CID 162443058

IUPAC2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)cnc1Cn1cc(-c2ccc(CN3CCC3)cc2)nn1
InChIInChI=1S/C21H18F3N7O/c22-16-8-15(20-27-28-21(32-20)19(23)24)9-25-18(16)12-31-11-17(26-29-31)14-4-2-13(3-5-14)10-30-6-1-7-30/h2-5,8-9,11,19H,1,6-7,10,12H2
InChIKeyAZFDEWSXXFSISV-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.72
Rot. Bonds7

About 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162443058) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162443058
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)cnc1Cn1cc(-c2ccc(CN3CCC3)cc2)nn1
InChIInChI=1S/C21H18F3N7O/c22-16-8-15(20-27-28-21(32-20)19(23)24)9-25-18(16)12-31-11-17(26-29-31)14-4-2-13(3-5-14)10-30-6-1-7-30/h2-5,8-9,11,19H,1,6-7,10,12H2
InChIKeyAZFDEWSXXFSISV-UHFFFAOYSA-N
XLogP3.72
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443032
2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169024295
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 162443315
4-[[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]morpholine
CID 162443136
2-(difluoromethyl)-5-[4-[(4-pyridin-4-yltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162767605
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-(difluoromethyl)-5-[6-[[4-[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 170723294
2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162442908

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162443058) is 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)cnc1Cn1cc(-c2ccc(CN3CCC3)cc2)nn1.
What is the InChIKey of 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is AZFDEWSXXFSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-16-8-15(20-27-28-21(32-20)19(23)24)9-25-18(16)12-31-11-17(26-29-31)14-4-2-13(3-5-14)10-30-6-1-7-30/h2-5,8-9,11,19H,1,6-7,10,12H2.
What are the key properties of 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 441.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162443058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).