tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

C27H30N8O3 — CID 134496348

About tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 134496348) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 134496348
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(OCCn4ccnc4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C27H30N8O3/c1-27(2,3)38-26(36)34-10-8-33(9-11-34)24-5-4-20(16-30-24)23-14-22(37-13-12-32-7-6-29-19-32)18-35-25(23)21(15-28)17-31-35/h4-7,14,16-19H,8-13H2,1-3H3
• InChIKey: ZGLPHGJHLDFYNH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 134496348) is tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(OCCn4ccnc4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is ZGLPHGJHLDFYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-27(2,3)38-26(36)34-10-8-33(9-11-34)24-5-4-20(16-30-24)23-14-22(37-13-12-32-7-6-29-19-32)18-35-25(23)21(15-28)17-31-35/h4-7,14,16-19H,8-13H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 514.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-cyano-6-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).