2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

C20H13F2N7O — CID 162722180

IUPAC2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4cncc5ccccc45)n3)cc2)o1
InChIInChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)13-7-5-12(6-8-13)11-29-27-18(24-28-29)16-10-23-9-14-3-1-2-4-15(14)16/h1-10,17H,11H2
InChIKeyDUMFIFMQYHUBPT-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.92
Rot. Bonds5

About 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722180) has the molecular formula C20H13F2N7O and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722180
Molecular FormulaC20H13F2N7O
Molecular Weight405.37 g/mol
Exact Mass405.11
IUPAC Name2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4cncc5ccccc45)n3)cc2)o1
InChIInChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)13-7-5-12(6-8-13)11-29-27-18(24-28-29)16-10-23-9-14-3-1-2-4-15(14)16/h1-10,17H,11H2
InChIKeyDUMFIFMQYHUBPT-UHFFFAOYSA-N
XLogP3.92
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine
CID 72547516
N-benzyl-5-isoquinolin-6-yl-1,3,4-oxadiazol-2-amine
CID 76313690
1-[4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162721993
2-(Difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162722075
2-[2,5-Difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722104
2-[4-[[5-(5-Bromo-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722126
2-(Difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722132
2-(Difluoromethyl)-5-[4-[[5-(2-pyridin-4-ylpropan-2-yl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722139
6-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
CID 162722183
5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-1H-pyrazol-4-yl)pyridin-2-amine
CID 162722219
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]quinolin-3-amine
CID 162722231
5-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]pyridin-2-amine
CID 162722266

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (CID 162722180) is 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cncc5ccccc45)n3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is DUMFIFMQYHUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)13-7-5-12(6-8-13)11-29-27-18(24-28-29)16-10-23-9-14-3-1-2-4-15(14)16/h1-10,17H,11H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 405.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).