6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine

C20H13F3N8O — CID 162722382

IUPAC6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc12
InChIInChI=1S/C20H13F3N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25)
InChIKeyXOUXAWSRHSMPMG-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.65
Rot. Bonds5

About 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine

6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (PubChem CID 162722382) has the molecular formula C20H13F3N8O and a molecular weight of 438.37 g/mol. Its IUPAC name is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
PubChem CID162722382
Molecular FormulaC20H13F3N8O
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc12
InChIInChI=1S/C20H13F3N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25)
InChIKeyXOUXAWSRHSMPMG-UHFFFAOYSA-N
XLogP3.65
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-N1-(5-(isoquinolin-6-yl)-1,3,4-oxadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 25175218
2-[3,4-Bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71456642
2-[3-(1,8-Naphthyridin-2-yl)propyl]-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
CID 71458497
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
2-[4-Fluoro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71449524
2-[4-(1,8-Naphthyridin-2-yl)butyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 71451316
4-fluoro-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 132055838
5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-2,3-difluorobenzyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162721884
7-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine
CID 162721888
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
5-[1-[1-[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine
CID 162722011

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (CID 162722382) is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.
What is the SMILES notation for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The canonical SMILES for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is Nc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)ccc12.
What is the InChIKey of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The InChIKey is XOUXAWSRHSMPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25).
What are the key properties of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine has a molecular weight of 438.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is sourced from PubChem (CID 162722382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).