2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C20H19BrF2N4O — CID 165175171

IUPAC2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESCC1(C)CN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)Cc2cc(Br)ccc21
InChIInChI=1S/C20H19BrF2N4O/c1-20(2)11-27(9-13-7-14(21)4-6-16(13)20)10-15-5-3-12(8-24-15)18-25-26-19(28-18)17(22)23/h3-8,17H,9-11H2,1-2H3
InChIKeyZEBQIMTWAVYIGD-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.13
Rot. Bonds4

About 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 165175171) has the molecular formula C20H19BrF2N4O and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID165175171
Molecular FormulaC20H19BrF2N4O
Molecular Weight449.30 g/mol
Exact Mass448.07
IUPAC Name2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESCC1(C)CN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)Cc2cc(Br)ccc21
InChIInChI=1S/C20H19BrF2N4O/c1-20(2)11-27(9-13-7-14(21)4-6-16(13)20)10-15-5-3-12(8-24-15)18-25-26-19(28-18)17(22)23/h3-8,17H,9-11H2,1-2H3
InChIKeyZEBQIMTWAVYIGD-UHFFFAOYSA-N
XLogP5.13
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione
CID 155365671
2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
CID 155365535
2-(difluoromethyl)-5-[6-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162767597
2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione
CID 155730283
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
CID 176762471
2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
CID 155365524
2-(difluoromethyl)-5-[6-[(2-methylpyrazol-3-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290154
2-(difluoromethyl)-5-[6-[[4-(1-ethyl-4-fluoropiperidin-4-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443586
2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione
CID 155341871
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 165175171) is 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is CC1(C)CN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)Cc2cc(Br)ccc21.
What is the InChIKey of 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is ZEBQIMTWAVYIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N4O/c1-20(2)11-27(9-13-7-14(21)4-6-16(13)20)10-15-5-3-12(8-24-15)18-25-26-19(28-18)17(22)23/h3-8,17H,9-11H2,1-2H3.
What are the key properties of 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 449.30 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-bromo-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 165175171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).