2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid

C33H34N8O3 — CID 155267171

About 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 155267171) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 155267171
• Molecular Formula: C33H34N8O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid
• SMILES: COc1ccc(Cn2cc(-c3cc(-c4ccc(N5CCN(C(=O)O)C(C(C)(C)C)C5)nc4)c4c(C#N)cnn4c3)cn2)cc1
• InChI: InChI=1S/C33H34N8O3/c1-33(2,3)29-21-38(11-12-40(29)32(42)43)30-10-7-23(15-35-30)28-13-24(20-41-31(28)25(14-34)16-37-41)26-17-36-39(19-26)18-22-5-8-27(44-4)9-6-22/h5-10,13,15-17,19-20,29H,11-12,18,21H2,1-4H3,(H,42,43)
• InChIKey: WFUQGNBMYKUARI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 124.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 155267171) is 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid is COc1ccc(Cn2cc(-c3cc(-c4ccc(N5CCN(C(=O)O)C(C(C)(C)C)C5)nc4)c4c(C#N)cnn4c3)cn2)cc1.

What is the InChIKey of 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is WFUQGNBMYKUARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-33(2,3)29-21-38(11-12-40(29)32(42)43)30-10-7-23(15-35-30)28-13-24(20-41-31(28)25(14-34)16-37-41)26-17-36-39(19-26)18-22-5-8-27(44-4)9-6-22/h5-10,13,15-17,19-20,29H,11-12,18,21H2,1-4H3,(H,42,43).

What are the key properties of 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 590.69 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[5-[3-cyano-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155267171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).