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

C21H19F2N7O — CID 162443032

IUPAC2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(CN5CCC5)c4)nn3)nc2)o1
InChIInChI=1S/C21H19F2N7O/c22-19(23)21-27-26-20(31-21)16-5-6-17(24-10-16)12-30-13-18(25-28-30)15-4-1-3-14(9-15)11-29-7-2-8-29/h1,3-6,9-10,13,19H,2,7-8,11-12H2
InChIKeyHRDNMOARBHUBPY-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.58
Rot. Bonds7

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

2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162443032) has the molecular formula C21H19F2N7O and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162443032
Molecular FormulaC21H19F2N7O
Molecular Weight423.43 g/mol
Exact Mass423.16
IUPAC Name2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(CN5CCC5)c4)nn3)nc2)o1
InChIInChI=1S/C21H19F2N7O/c22-19(23)21-27-26-20(31-21)16-5-6-17(24-10-16)12-30-13-18(25-28-30)15-4-1-3-14(9-15)11-29-7-2-8-29/h1,3-6,9-10,13,19H,2,7-8,11-12H2
InChIKeyHRDNMOARBHUBPY-UHFFFAOYSA-N
XLogP3.58
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.58
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
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-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
CID 162443320
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443058
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-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
2-(difluoromethyl)-5-[6-[[4-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 170723299
2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 176810988
2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
CID 162443665

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162443032) is 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(CN5CCC5)c4)nn3)nc2)o1.
What is the InChIKey of 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is HRDNMOARBHUBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O/c22-19(23)21-27-26-20(31-21)16-5-6-17(24-10-16)12-30-13-18(25-28-30)15-4-1-3-14(9-15)11-29-7-2-8-29/h1,3-6,9-10,13,19H,2,7-8,11-12H2.
What are the key properties of 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 423.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).