2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole

C26H26F3N7O — CID 162443097

IUPAC2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
SMILESCCN1CC(N2CCc3cc(-c4cn(Cc5ccc(-c6nnc(C(F)F)o6)cc5F)nn4)ccc3C2)C1
InChIInChI=1S/C26H26F3N7O/c1-2-34-13-21(14-34)35-8-7-16-9-17(3-5-19(16)11-35)23-15-36(33-30-23)12-20-6-4-18(10-22(20)27)25-31-32-26(37-25)24(28)29/h3-6,9-10,15,21,24H,2,7-8,11-14H2,1H3
InChIKeyRCGUSEIFXDMBON-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.18
Rot. Bonds7

About 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole (PubChem CID 162443097) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
PubChem CID162443097
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
SMILESCCN1CC(N2CCc3cc(-c4cn(Cc5ccc(-c6nnc(C(F)F)o6)cc5F)nn4)ccc3C2)C1
InChIInChI=1S/C26H26F3N7O/c1-2-34-13-21(14-34)35-8-7-16-9-17(3-5-19(16)11-35)23-15-36(33-30-23)12-20-6-4-18(10-22(20)27)25-31-32-26(37-25)24(28)29/h3-6,9-10,15,21,24H,2,7-8,11-14H2,1H3
InChIKeyRCGUSEIFXDMBON-UHFFFAOYSA-N
XLogP4.18
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(difluoromethyl)-5-[3-fluoro-4-[[4-[2-[(1-fluorocyclopropyl)methyl]-1,3-dihydroisoindol-5-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443371
tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767392
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162442901
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[3-[(1R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443203
2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
CID 162443428
2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162767353
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1-methylthiirene-1-carbonitrile
CID 162443571
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1,3-thiazol-2-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443207
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]oxetan-3-ol
CID 162443480

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole (CID 162443097) is 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole is CCN1CC(N2CCc3cc(-c4cn(Cc5ccc(-c6nnc(C(F)F)o6)cc5F)nn4)ccc3C2)C1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?
The InChIKey is RCGUSEIFXDMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-2-34-13-21(14-34)35-8-7-16-9-17(3-5-19(16)11-35)23-15-36(33-30-23)12-20-6-4-18(10-22(20)27)25-31-32-26(37-25)24(28)29/h3-6,9-10,15,21,24H,2,7-8,11-14H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole has a molecular weight of 509.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162443097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).