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

C28H29F3N8O3 — CID 164920923

About tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 164920923) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 164920923
• Molecular Formula: C28H29F3N8O3
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.23
• IUPAC Name: tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(O[C@@H](c3ccccn3)C(F)(F)F)c3c(C#N)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H29F3N8O3/c1-17-23(35-36-39(17)20-8-11-37(12-9-20)26(40)42-27(2,3)4)18-13-22(24-19(14-32)15-34-38(24)16-18)41-25(28(29,30)31)21-7-5-6-10-33-21/h5-7,10,13,15-16,20,25H,8-9,11-12H2,1-4H3/t25-/m0/s1
• InChIKey: KRKFNAVJUDPBMB-VWLOTQADSA-N
• XLogP: 5.42
• TPSA: 123.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	5.42
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-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 164920923) is tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(O[C@@H](c3ccccn3)C(F)(F)F)c3c(C#N)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is KRKFNAVJUDPBMB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-17-23(35-36-39(17)20-8-11-37(12-9-20)26(40)42-27(2,3)4)18-13-22(24-19(14-32)15-34-38(24)16-18)41-25(28(29,30)31)21-7-5-6-10-33-21/h5-7,10,13,15-16,20,25H,8-9,11-12H2,1-4H3/t25-/m0/s1.

What are the key properties of tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 582.59 g/mol, XLogP of 5.42, 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-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164920923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).