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

C21H14F3N7O — CID 162722183

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2cn1
InChIInChI=1S/C21H14F3N7O/c22-16-6-12(20-28-29-21(32-20)19(23)24)2-4-14(16)9-31-10-17(27-30-31)11-1-3-13-8-26-18(25)7-15(13)5-11/h1-8,10,19H,9H2,(H2,25,26)
InChIKeyUPCXNXWXZYKEID-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.25
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine (PubChem CID 162722183) has the molecular formula C21H14F3N7O and a molecular weight of 437.39 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
PubChem CID162722183
Molecular FormulaC21H14F3N7O
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2cn1
InChIInChI=1S/C21H14F3N7O/c22-16-6-12(20-28-29-21(32-20)19(23)24)2-4-14(16)9-31-10-17(27-30-31)11-1-3-13-8-26-18(25)7-15(13)5-11/h1-8,10,19H,9H2,(H2,25,26)
InChIKeyUPCXNXWXZYKEID-UHFFFAOYSA-N
XLogP4.25
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(difluoromethyl)-N,N-dimethyl-benzamide
CID 59471612
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-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721876
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
5-[1-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721900
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]aniline
CID 162721923

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine (CID 162722183) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine is Nc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2cn1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The InChIKey is UPCXNXWXZYKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O/c22-16-6-12(20-28-29-21(32-20)19(23)24)2-4-14(16)9-31-10-17(27-30-31)11-1-3-13-8-26-18(25)7-15(13)5-11/h1-8,10,19H,9H2,(H2,25,26).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine has a molecular weight of 437.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 162722183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).