2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C29H32ClN5O4 — CID 118623508

About 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118623508) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 118623508
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3C(C)(C)C)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1
• InChI: InChI=1S/C29H32ClN5O4/c1-29(2,3)25-22(14-16-34(25)28(36)37)32-26-24-23(39-21-11-7-19(30)8-12-21)13-15-31-27(24)35(33-26)17-18-5-9-20(38-4)10-6-18/h5-13,15,22,25H,14,16-17H2,1-4H3,(H,32,33)(H,36,37)
• InChIKey: YESKJKNVYUEBLF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 118623508) is 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3C(C)(C)C)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.

What is the InChIKey of 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is YESKJKNVYUEBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-29(2,3)25-22(14-16-34(25)28(36)37)32-26-24-23(39-21-11-7-19(30)8-12-21)13-15-31-27(24)35(33-26)17-18-5-9-20(38-4)10-6-18/h5-13,15,22,25H,14,16-17H2,1-4H3,(H,32,33)(H,36,37).

What are the key properties of 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 550.06 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118623508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).