[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H34FN5O — CID 166805253

About [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 166805253) has the molecular formula C31H34FN5O and a molecular weight of 511.65 g/mol. Its IUPAC name is [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 166805253
• Molecular Formula: C31H34FN5O
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.27
• IUPAC Name: [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nc2cc(-c3ccc(N4CCCC4)cc3F)nn12
• InChI: InChI=1S/C31H34FN5O/c1-3-4-10-24-19-29(31(38)36-17-14-22-9-5-6-11-25(22)21(36)2)33-30-20-28(34-37(24)30)26-13-12-23(18-27(26)32)35-15-7-8-16-35/h5-6,9,11-13,18-21H,3-4,7-8,10,14-17H2,1-2H3/t21-/m1/s1
• InChIKey: MMCIBNZNYVDHOI-OAQYLSRUSA-N
• XLogP: 6.24
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 166805253) is [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nc2cc(-c3ccc(N4CCCC4)cc3F)nn12.

What is the InChIKey of [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is MMCIBNZNYVDHOI-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34FN5O/c1-3-4-10-24-19-29(31(38)36-17-14-22-9-5-6-11-25(22)21(36)2)33-30-20-28(34-37(24)30)26-13-12-23(18-27(26)32)35-15-7-8-16-35/h5-6,9,11-13,18-21H,3-4,7-8,10,14-17H2,1-2H3/t21-/m1/s1.

What are the key properties of [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 511.65 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 166805253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).