2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

C29H24BrF3N6O — CID 167327625

IUPAC2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN(c2cncc4c(Br)cc(C)cc24)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H24BrF3N6O/c1-3-38-15-24(27(36-38)29(31,32)33)20-10-18(14-37-7-5-34-16-37)11-22-19(20)4-6-39(28(22)40)26-13-35-12-23-21(26)8-17(2)9-25(23)30/h5,7-13,15-16H,3-4,6,14H2,1-2H3
InChIKeyWUUKVUUKQAMIHU-UHFFFAOYSA-N
MW609.45 g/mol
LogP6.66
Rot. Bonds5

About 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 167327625) has the molecular formula C29H24BrF3N6O and a molecular weight of 609.45 g/mol. Its IUPAC name is 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID167327625
Molecular FormulaC29H24BrF3N6O
Molecular Weight609.45 g/mol
Exact Mass608.11
IUPAC Name2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN(c2cncc4c(Br)cc(C)cc24)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H24BrF3N6O/c1-3-38-15-24(27(36-38)29(31,32)33)20-10-18(14-37-7-5-34-16-37)11-22-19(20)4-6-39(28(22)40)26-13-35-12-23-21(26)8-17(2)9-25(23)30/h5,7-13,15-16H,3-4,6,14H2,1-2H3
InChIKeyWUUKVUUKQAMIHU-UHFFFAOYSA-N
XLogP6.66
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.45
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568
US11098041, Example 100
CID 121250032
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)isoquinoline-7-carbox-amide
CID 118538919
4-(7-((1H-Imidazol-1-YL)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-YL)-1-oxo-3,4-dihydroisoquinolin-2(1H)-YL)-6-ethyl-N-methylquinoline-8-carboxamide
CID 166449496
3-Methyl-4-[3-methyl-5-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]isoquinolin-1-yl]benzamide
CID 89886551

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 167327625) is 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN(c2cncc4c(Br)cc(C)cc24)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WUUKVUUKQAMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3N6O/c1-3-38-15-24(27(36-38)29(31,32)33)20-10-18(14-37-7-5-34-16-37)11-22-19(20)4-6-39(28(22)40)26-13-35-12-23-21(26)8-17(2)9-25(23)30/h5,7-13,15-16H,3-4,6,14H2,1-2H3.
What are the key properties of 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 609.45 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167327625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).