ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate

C19H16F3N7O5S — CID 177236008

About ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate

ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate (PubChem CID 177236008) has the molecular formula C19H16F3N7O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate
• PubChem CID: 177236008
• Molecular Formula: C19H16F3N7O5S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 511.09
• IUPAC Name: ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)Nc1ccnc2c(-c3nc4ccc(C(F)(F)F)cn4n3)c(S(=O)(=O)CC)nn12
• InChI: InChI=1S/C19H16F3N7O5S/c1-3-34-18(31)16(30)25-12-7-8-23-15-13(17(27-29(12)15)35(32,33)4-2)14-24-11-6-5-10(19(20,21)22)9-28(11)26-14/h5-9H,3-4H2,1-2H3,(H,25,30)
• InChIKey: FVZQZMPETCFIOJ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 149.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate?

The IUPAC name of ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate (CID 177236008) is ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccnc2c(-c3nc4ccc(C(F)(F)F)cn4n3)c(S(=O)(=O)CC)nn12.

What is the InChIKey of ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate?

The InChIKey is FVZQZMPETCFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O5S/c1-3-34-18(31)16(30)25-12-7-8-23-15-13(17(27-29(12)15)35(32,33)4-2)14-24-11-6-5-10(19(20,21)22)9-28(11)26-14/h5-9H,3-4H2,1-2H3,(H,25,30).

What are the key properties of ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate?

ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate has a molecular weight of 511.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-ethylsulfonyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-oxoacetate is sourced from PubChem (CID 177236008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).