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

C28H32N8O3 — CID 164921453

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

tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 164921453) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]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-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 164921453
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(O[C@H](C)c3ccccn3)c3c(C#N)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H32N8O3/c1-18-25(32-33-36(18)22-9-12-34(13-10-22)27(37)39-28(3,4)5)20-14-24(26-21(15-29)16-31-35(26)17-20)38-19(2)23-8-6-7-11-30-23/h6-8,11,14,16-17,19,22H,9-10,12-13H2,1-5H3/t19-/m1/s1
• InChIKey: DJWBTCJEDZLJJW-LJQANCHMSA-N
• XLogP: 4.88
• TPSA: 123.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.88
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-[(1R)-1-pyridin-2-ylethoxy]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-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 164921453) is tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]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-[(1R)-1-pyridin-2-ylethoxy]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-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(O[C@H](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-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The InChIKey is DJWBTCJEDZLJJW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-18-25(32-33-36(18)22-9-12-34(13-10-22)27(37)39-28(3,4)5)20-14-24(26-21(15-29)16-31-35(26)17-20)38-19(2)23-8-6-7-11-30-23/h6-8,11,14,16-17,19,22H,9-10,12-13H2,1-5H3/t19-/m1/s1.

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

tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 4.88, 5 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-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164921453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).