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

C21H14ClF2N7O — CID 162722785

IUPAC6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)ccc2cn1
InChIInChI=1S/C21H14ClF2N7O/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)
InChIKeyDLKPXAKHCMBVFT-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.76
Rot. Bonds5

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

6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine (PubChem CID 162722785) has the molecular formula C21H14ClF2N7O and a molecular weight of 453.84 g/mol. Its IUPAC name is 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine
PubChem CID162722785
Molecular FormulaC21H14ClF2N7O
Molecular Weight453.84 g/mol
Exact Mass453.09
IUPAC Name6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine
SMILESNc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)ccc2cn1
InChIInChI=1S/C21H14ClF2N7O/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)
InChIKeyDLKPXAKHCMBVFT-UHFFFAOYSA-N
XLogP4.76
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
5-[1-[[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridazin-3-yl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722833
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
5-[1-[dideuterio-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722864
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1,3-thiazol-2-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443207
2-(difluoromethyl)-5-[4-[(4-pyridin-4-yltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162767605
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443058

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The IUPAC name of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine (CID 162722785) is 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine is Nc1cc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)ccc2cn1.
What is the InChIKey of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
The InChIKey is DLKPXAKHCMBVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N7O/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-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine?
6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine has a molecular weight of 453.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 162722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).