3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid

C33H31IN6O5 — CID 146524220

About 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid

3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146524220) has the molecular formula C33H31IN6O5 and a molecular weight of 718.55 g/mol. Its IUPAC name is 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 146524220
• Molecular Formula: C33H31IN6O5
• Molecular Weight: 718.55 g/mol
• Exact Mass: 718.14
• IUPAC Name: 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
• SMILES: COc1cccc(OC)c1CNc1ncc(I)c2c1c(-c1ccc(C(=O)Nc3ccccc3)cc1)nn2C1CCN(C(=O)O)C1
• InChI: InChI=1S/C33H31IN6O5/c1-44-26-9-6-10-27(45-2)24(26)17-35-31-28-29(20-11-13-21(14-12-20)32(41)37-22-7-4-3-5-8-22)38-40(30(28)25(34)18-36-31)23-15-16-39(19-23)33(42)43/h3-14,18,23H,15-17,19H2,1-2H3,(H,35,36)(H,37,41)(H,42,43)
• InChIKey: KSGWUPPJYLSGHT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.55
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid (CID 146524220) is 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid is COc1cccc(OC)c1CNc1ncc(I)c2c1c(-c1ccc(C(=O)Nc3ccccc3)cc1)nn2C1CCN(C(=O)O)C1.

What is the InChIKey of 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is KSGWUPPJYLSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31IN6O5/c1-44-26-9-6-10-27(45-2)24(26)17-35-31-28-29(20-11-13-21(14-12-20)32(41)37-22-7-4-3-5-8-22)38-40(30(28)25(34)18-36-31)23-15-16-39(19-23)33(42)43/h3-14,18,23H,15-17,19H2,1-2H3,(H,35,36)(H,37,41)(H,42,43).

What are the key properties of 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 718.55 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dimethoxyphenyl)methylamino]-7-iodo-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146524220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).