7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid

C43H42N4O7 — CID 171108094

About 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid

7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid (PubChem CID 171108094) has the molecular formula C43H42N4O7 and a molecular weight of 726.83 g/mol. Its IUPAC name is 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
• PubChem CID: 171108094
• Molecular Formula: C43H42N4O7
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.31
• IUPAC Name: 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
• SMILES: Cc1cc(C(=O)NCCCCCNC(=O)c2ccccc2C(=O)O)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
• InChI: InChI=1S/C43H42N4O7/c1-27-25-30(40(48)44-22-8-3-9-23-45-41(49)32-16-6-7-17-33(32)42(50)51)26-28(2)38(27)36-20-11-19-35-34(39(43(52)53)46-47(35)36)18-12-24-54-37-21-10-14-29-13-4-5-15-31(29)37/h4-7,10-11,13-17,19-21,25-26H,3,8-9,12,18,22-24H2,1-2H3,(H,44,48)(H,45,49)(H,50,51)(H,52,53)
• InChIKey: ABIZMXMUYGGGIB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 159.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid?

The IUPAC name of 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid (CID 171108094) is 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid.

What is the SMILES notation for 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid?

The canonical SMILES for 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid is Cc1cc(C(=O)NCCCCCNC(=O)c2ccccc2C(=O)O)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12.

What is the InChIKey of 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid?

The InChIKey is ABIZMXMUYGGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O7/c1-27-25-30(40(48)44-22-8-3-9-23-45-41(49)32-16-6-7-17-33(32)42(50)51)26-28(2)38(27)36-20-11-19-35-34(39(43(52)53)46-47(35)36)18-12-24-54-37-21-10-14-29-13-4-5-15-31(29)37/h4-7,10-11,13-17,19-21,25-26H,3,8-9,12,18,22-24H2,1-2H3,(H,44,48)(H,45,49)(H,50,51)(H,52,53).

What are the key properties of 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid?

7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid has a molecular weight of 726.83 g/mol, XLogP of 7.51, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 171108094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).