N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide

C18H15F3N6O2S — CID 178125274

About N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide

N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide (PubChem CID 178125274) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide
• PubChem CID: 178125274
• Molecular Formula: C18H15F3N6O2S
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.09
• IUPAC Name: N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide
• SMILES: Nc1cccc2c(SC(F)(F)F)c(C#CCNC(=O)c3cnn(C4COC4)c3)nn12
• InChI: InChI=1S/C18H15F3N6O2S/c19-18(20,21)30-16-13(25-27-14(16)4-1-5-15(27)22)3-2-6-23-17(28)11-7-24-26(8-11)12-9-29-10-12/h1,4-5,7-8,12H,6,9-10,22H2,(H,23,28)
• InChIKey: OORFYVAWUNUFFD-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 99.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	2.08
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-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide?

The IUPAC name of N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide (CID 178125274) is N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide is Nc1cccc2c(SC(F)(F)F)c(C#CCNC(=O)c3cnn(C4COC4)c3)nn12.

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

The InChIKey is OORFYVAWUNUFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c19-18(20,21)30-16-13(25-27-14(16)4-1-5-15(27)22)3-2-6-23-17(28)11-7-24-26(8-11)12-9-29-10-12/h1,4-5,7-8,12H,6,9-10,22H2,(H,23,28).

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

N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-(oxetan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 178125274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).