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

C20H13ClF2N8O — CID 168679620

IUPAC6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2cn1
InChIInChI=1S/C20H13ClF2N8O/c21-15-6-11(19-27-28-20(32-19)17(22)23)2-4-13(15)9-31-29-18(26-30-31)10-1-3-12-8-25-16(24)7-14(12)5-10/h1-8,17H,9H2,(H2,24,25)
InChIKeyANADDZLZKUKTQD-UHFFFAOYSA-N
MW454.83 g/mol
LogP4.16
Rot. Bonds5

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

6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine (PubChem CID 168679620) has the molecular formula C20H13ClF2N8O and a molecular weight of 454.83 g/mol. Its IUPAC name is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine
PubChem CID168679620
Molecular FormulaC20H13ClF2N8O
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2cn1
InChIInChI=1S/C20H13ClF2N8O/c21-15-6-11(19-27-28-20(32-19)17(22)23)2-4-13(15)9-31-29-18(26-30-31)10-1-3-12-8-25-16(24)7-14(12)5-10/h1-8,17H,9H2,(H2,24,25)
InChIKeyANADDZLZKUKTQD-UHFFFAOYSA-N
XLogP4.16
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-Chloro-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451318
5-[1-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721900
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-(Difluoromethyl)-5-[4-[(5-isoquinolin-4-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162722180
6-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
CID 162722183
5-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]pyridin-2-amine
CID 162722266
2-[3-Chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722296
5-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]pyridin-2-amine
CID 162722346
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
CID 162722382
2-(Difluoromethyl)-5-[4-[(5-isoquinolin-5-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162722408
6-[2-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine
CID 162722448

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine?
The IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine (CID 168679620) is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine?
The canonical SMILES for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine is Nc1cc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2cn1.
What is the InChIKey of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine?
The InChIKey is ANADDZLZKUKTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N8O/c21-15-6-11(19-27-28-20(32-19)17(22)23)2-4-13(15)9-31-29-18(26-30-31)10-1-3-12-8-25-16(24)7-14(12)5-10/h1-8,17H,9H2,(H2,24,25).
What are the key properties of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine?
6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine has a molecular weight of 454.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-3-amine is sourced from PubChem (CID 168679620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).