1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid

C22H24F3N7O3S — CID 58334020

About 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid

1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 58334020) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 58334020
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)N3CCCC(C(=O)O)C3)nc2s1
• InChI: InChI=1S/C22H24F3N7O3S/c1-2-4-13-9-14-17(30-7-8-32-15(11-30)28-29-21(32)22(23,24)25)26-16(27-18(14)36-13)19(33)31-6-3-5-12(10-31)20(34)35/h9,12H,2-8,10-11H2,1H3,(H,34,35)
• InChIKey: ZXIXUASGNYSTIN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid (CID 58334020) is 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)N3CCCC(C(=O)O)C3)nc2s1.

What is the InChIKey of 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is ZXIXUASGNYSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c1-2-4-13-9-14-17(30-7-8-32-15(11-30)28-29-21(32)22(23,24)25)26-16(27-18(14)36-13)19(33)31-6-3-5-12(10-31)20(34)35/h9,12H,2-8,10-11H2,1H3,(H,34,35).

What are the key properties of 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid?

1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 523.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58334020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).