tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C30H36N8O3 — CID 176863993

About tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 176863993) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 176863993
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OCC(C)(C)c3ccccn3)c3c(C#N)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H36N8O3/c1-20-26(34-35-38(20)23-10-13-36(14-11-23)28(39)41-29(2,3)4)21-15-24(27-22(16-31)17-33-37(27)18-21)40-19-30(5,6)25-9-7-8-12-32-25/h7-9,12,15,17-18,23H,10-11,13-14,19H2,1-6H3
• InChIKey: FOVRQGMACLCNQV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 123.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 176863993) is tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OCC(C)(C)c3ccccn3)c3c(C#N)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The InChIKey is FOVRQGMACLCNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-20-26(34-35-38(20)23-10-13-36(14-11-23)28(39)41-29(2,3)4)21-15-24(27-22(16-31)17-33-37(27)18-21)40-19-30(5,6)25-9-7-8-12-32-25/h7-9,12,15,17-18,23H,10-11,13-14,19H2,1-6H3.

What are the key properties of tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-cyano-4-(2-methyl-2-pyridin-2-ylpropoxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176863993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).