[2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H25BrFN3O — CID 147582807

About [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 147582807) has the molecular formula C27H25BrFN3O and a molecular weight of 506.42 g/mol. Its IUPAC name is [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 147582807
• Molecular Formula: C27H25BrFN3O
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.12
• IUPAC Name: [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(C)c2cc(-c3ccc(Br)cc3F)nn12
• InChI: InChI=1S/C27H25BrFN3O/c1-4-20-14-23(27(33)31-12-11-18-7-5-6-8-21(18)17(31)3)16(2)26-15-25(30-32(20)26)22-10-9-19(28)13-24(22)29/h5-10,13-15,17H,4,11-12H2,1-3H3/t17-/m1/s1
• InChIKey: FWTLGACKGNHAQM-QGZVFWFLSA-N
• XLogP: 6.53
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 147582807) is [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(C)c2cc(-c3ccc(Br)cc3F)nn12.

What is the InChIKey of [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is FWTLGACKGNHAQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25BrFN3O/c1-4-20-14-23(27(33)31-12-11-18-7-5-6-8-21(18)17(31)3)16(2)26-15-25(30-32(20)26)22-10-9-19(28)13-24(22)29/h5-10,13-15,17H,4,11-12H2,1-3H3/t17-/m1/s1.

What are the key properties of [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 506.42 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-fluorophenyl)-7-ethyl-4-methylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 147582807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).