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

C20H12F4N8O — CID 162722641

IUPAC6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)n3)ccc12
InChIInChI=1S/C20H12F4N8O/c21-14-11(2-4-13(15(14)22)19-28-29-20(33-19)16(23)24)8-32-30-18(27-31-32)10-1-3-12-9(7-10)5-6-26-17(12)25/h1-7,16H,8H2,(H2,25,26)
InChIKeyGTAQMRRVWQEONU-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.78
Rot. Bonds5

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

6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (PubChem CID 162722641) has the molecular formula C20H12F4N8O and a molecular weight of 456.36 g/mol. Its IUPAC name is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
PubChem CID162722641
Molecular FormulaC20H12F4N8O
Molecular Weight456.36 g/mol
Exact Mass456.11
IUPAC Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)n3)ccc12
InChIInChI=1S/C20H12F4N8O/c21-14-11(2-4-13(15(14)22)19-28-29-20(33-19)16(23)24)8-32-30-18(27-31-32)10-1-3-12-9(7-10)5-6-26-17(12)25/h1-7,16H,8H2,(H2,25,26)
InChIKeyGTAQMRRVWQEONU-UHFFFAOYSA-N
XLogP3.78
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722104
2-[2,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722195
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722374
2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162722504
6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine
CID 162722688
2-[2-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]tetrazol-5-yl]propan-2-yl]pyridin-4-amine
CID 162721953
2-[2-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]propan-2-yl]pyridin-4-amine
CID 162722687
2-(difluoromethyl)-5-[3-fluoro-4-[[5-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722171
2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722132
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]quinolin-3-amine
CID 169049723
2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722479
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (CID 162722641) is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.
What is the SMILES notation for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The canonical SMILES for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is Nc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)n3)ccc12.
What is the InChIKey of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The InChIKey is GTAQMRRVWQEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N8O/c21-14-11(2-4-13(15(14)22)19-28-29-20(33-19)16(23)24)8-32-30-18(27-31-32)10-1-3-12-9(7-10)5-6-26-17(12)25/h1-7,16H,8H2,(H2,25,26).
What are the key properties of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine has a molecular weight of 456.36 g/mol, XLogP of 3.78, 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]-2,3-difluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is sourced from PubChem (CID 162722641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).