benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate

C31H28N8O2 — CID 126740125

About benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 126740125) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate
• PubChem CID: 126740125
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate
• SMILES: Cn1cc(-c2cc(-c3ccc(N4CC5(CCCN5C(=O)OCc5ccccc5)C4)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C31H28N8O2/c1-36-17-26(16-34-36)24-12-27(29-25(13-32)15-35-39(29)18-24)23-8-9-28(33-14-23)37-20-31(21-37)10-5-11-38(31)30(40)41-19-22-6-3-2-4-7-22/h2-4,6-9,12,14-18H,5,10-11,19-21H2,1H3
• InChIKey: AIRIROMZKURJOI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate?

The IUPAC name of benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 126740125) is benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate.

What is the SMILES notation for benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate?

The canonical SMILES for benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate is Cn1cc(-c2cc(-c3ccc(N4CC5(CCCN5C(=O)OCc5ccccc5)C4)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate?

The InChIKey is AIRIROMZKURJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-36-17-26(16-34-36)24-12-27(29-25(13-32)15-35-39(29)18-24)23-8-9-28(33-14-23)37-20-31(21-37)10-5-11-38(31)30(40)41-19-22-6-3-2-4-7-22/h2-4,6-9,12,14-18H,5,10-11,19-21H2,1H3.

What are the key properties of benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate?

benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 126740125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).