N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

C22H23F3N6O2S — CID 178124936

About N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (PubChem CID 178124936) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
• PubChem CID: 178124936
• Molecular Formula: C22H23F3N6O2S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
• SMILES: CC(=O)NCC#Cc1nn2c(NC3CCN(C4(C#N)COC4)CC3)cccc2c1SC(F)(F)F
• InChI: InChI=1S/C22H23F3N6O2S/c1-15(32)27-9-3-4-17-20(34-22(23,24)25)18-5-2-6-19(31(18)29-17)28-16-7-10-30(11-8-16)21(12-26)13-33-14-21/h2,5-6,16,28H,7-11,13-14H2,1H3,(H,27,32)
• InChIKey: CTSGKUSUYZRCGD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?

The IUPAC name of N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (CID 178124936) is N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.

What is the SMILES notation for N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?

The canonical SMILES for N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1nn2c(NC3CCN(C4(C#N)COC4)CC3)cccc2c1SC(F)(F)F.

What is the InChIKey of N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?

The InChIKey is CTSGKUSUYZRCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-15(32)27-9-3-4-17-20(34-22(23,24)25)18-5-2-6-19(31(18)29-17)28-16-7-10-30(11-8-16)21(12-26)13-33-14-21/h2,5-6,16,28H,7-11,13-14H2,1H3,(H,27,32).

What are the key properties of N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?

N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide has a molecular weight of 492.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 178124936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).