tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate

C30H34N8O2 — CID 126740113

About tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate

tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 126740113) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate
• PubChem CID: 126740113
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate
• SMILES: Cn1cc(-c2cc(-c3ccc(N4CCCC5(CCCN5C(=O)OC(C)(C)C)C4)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C30H34N8O2/c1-29(2,3)40-28(39)37-12-6-10-30(37)9-5-11-36(20-30)26-8-7-21(15-32-26)25-13-22(24-17-33-35(4)18-24)19-38-27(25)23(14-31)16-34-38/h7-8,13,15-19H,5-6,9-12,20H2,1-4H3
• InChIKey: VRRLHNBQBBHXLU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 104.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate?

The IUPAC name of tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate (CID 126740113) is tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate.

What is the SMILES notation for tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate?

The canonical SMILES for tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate is Cn1cc(-c2cc(-c3ccc(N4CCCC5(CCCN5C(=O)OC(C)(C)C)C4)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate?

The InChIKey is VRRLHNBQBBHXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-29(2,3)40-28(39)37-12-6-10-30(37)9-5-11-36(20-30)26-8-7-21(15-32-26)25-13-22(24-17-33-35(4)18-24)19-38-27(25)23(14-31)16-34-38/h7-8,13,15-19H,5-6,9-12,20H2,1-4H3.

What are the key properties of tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate?

tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,9-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 126740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).