3-[[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]amino]propanoic acid

C19H20F3N7O3S — CID 58333751

About 3-[[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]amino]propanoic acid

3-[[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]amino]propanoic acid (PubChem CID 58333751) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is 3-[[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]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[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]amino]propanoic acid
• PubChem CID: 58333751
• Molecular Formula: C19H20F3N7O3S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.13
• IUPAC Name: 3-[[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]amino]propanoic acid
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)NCCC(=O)O)nc2s1
• InChI: InChI=1S/C19H20F3N7O3S/c1-2-3-10-8-11-15(24-14(25-17(11)33-10)16(32)23-5-4-13(30)31)28-6-7-29-12(9-28)26-27-18(29)19(20,21)22/h8H,2-7,9H2,1H3,(H,23,32)(H,30,31)
• InChIKey: GDGFBMFSPBHJJH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[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]amino]propanoic acid?

The IUPAC name of 3-[[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]amino]propanoic acid (CID 58333751) is 3-[[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]amino]propanoic acid.

What is the SMILES notation for 3-[[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]amino]propanoic acid?

The canonical SMILES for 3-[[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]amino]propanoic acid is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)NCCC(=O)O)nc2s1.

What is the InChIKey of 3-[[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]amino]propanoic acid?

The InChIKey is GDGFBMFSPBHJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-2-3-10-8-11-15(24-14(25-17(11)33-10)16(32)23-5-4-13(30)31)28-6-7-29-12(9-28)26-27-18(29)19(20,21)22/h8H,2-7,9H2,1H3,(H,23,32)(H,30,31).

What are the key properties of 3-[[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]amino]propanoic acid?

3-[[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]amino]propanoic acid has a molecular weight of 483.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]amino]propanoic acid is sourced from PubChem (CID 58333751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).