2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C27H24F3N7O — CID 167314329

About 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314329) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314329
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc2n1C
• InChI: InChI=1S/C27H24F3N7O/c1-16-10-21-23(4-6-32-25(21)35(16)3)37-8-5-18-19(22-14-34(2)33-24(22)27(28,29)30)11-17(12-20(18)26(37)38)13-36-9-7-31-15-36/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3
• InChIKey: JDUIXYVBVKTUPM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 73.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314329) is 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc2n1C.

What is the InChIKey of 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is JDUIXYVBVKTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-16-10-21-23(4-6-32-25(21)35(16)3)37-8-5-18-19(22-14-34(2)33-24(22)27(28,29)30)11-17(12-20(18)26(37)38)13-36-9-7-31-15-36/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3.

What are the key properties of 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 519.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).