1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid

C27H28N4O3 — CID 175870668

About 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid

1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid (PubChem CID 175870668) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid
• PubChem CID: 175870668
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc2[nH]nc(-c3ccc(C4(C(=O)O)CCCCC4)nc3)c2nc1-c1cccc(C)c1C
• InChI: InChI=1S/C27H28N4O3/c1-16-8-7-9-19(17(16)2)24-21(34-3)14-20-25(29-24)23(31-30-20)18-10-11-22(28-15-18)27(26(32)33)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: YZAVBCOYODLVMM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 175870668) is 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid is COc1cc2[nH]nc(-c3ccc(C4(C(=O)O)CCCCC4)nc3)c2nc1-c1cccc(C)c1C.

What is the InChIKey of 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid?

The InChIKey is YZAVBCOYODLVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16-8-7-9-19(17(16)2)24-21(34-3)14-20-25(29-24)23(31-30-20)18-10-11-22(28-15-18)27(26(32)33)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid?

1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175870668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).