3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C38H51N7O4Si2 — CID 123570298

About 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 123570298) has the molecular formula C38H51N7O4Si2 and a molecular weight of 726.04 g/mol. Its IUPAC name is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 123570298
• Molecular Formula: C38H51N7O4Si2
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.35
• IUPAC Name: 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(C#N)c(C2CC3CCC(C2)N3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C38H51N7O4Si2/c1-50(2,3)18-16-48-25-43(26-49-17-19-51(4,5)6)37-32(22-39)35(29-20-30-13-14-31(21-29)44(30)38(46)47)42-36-33(24-41-45(36)37)28-12-15-34(40-23-28)27-10-8-7-9-11-27/h7-12,15,23-24,29-31H,13-14,16-21,25-26H2,1-6H3,(H,46,47)
• InChIKey: OFJGDGRLNFAJRF-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 129.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 123570298) is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(C#N)c(C2CC3CCC(C2)N3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is OFJGDGRLNFAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O4Si2/c1-50(2,3)18-16-48-25-43(26-49-17-19-51(4,5)6)37-32(22-39)35(29-20-30-13-14-31(21-29)44(30)38(46)47)42-36-33(24-41-45(36)37)28-12-15-34(40-23-28)27-10-8-7-9-11-27/h7-12,15,23-24,29-31H,13-14,16-21,25-26H2,1-6H3,(H,46,47).

What are the key properties of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 726.04 g/mol, XLogP of 8.15, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 123570298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).