1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C22H26F3N7O2S — CID 58333742

About 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 58333742) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 58333742
• Molecular Formula: C22H26F3N7O2S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OC[C@H]3CCN(C(C)=O)C3)nc2s1
• InChI: InChI=1S/C22H26F3N7O2S/c1-3-4-15-9-16-18(31-7-8-32-17(11-31)28-29-20(32)22(23,24)25)26-21(27-19(16)35-15)34-12-14-5-6-30(10-14)13(2)33/h9,14H,3-8,10-12H2,1-2H3/t14-/m0/s1
• InChIKey: LBIAEWWOQXTKGV-AWEZNQCLSA-N
• XLogP: 3.52
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 58333742) is 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OC[C@H]3CCN(C(C)=O)C3)nc2s1.

What is the InChIKey of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The InChIKey is LBIAEWWOQXTKGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c1-3-4-15-9-16-18(31-7-8-32-17(11-31)28-29-20(32)22(23,24)25)26-21(27-19(16)35-15)34-12-14-5-6-30(10-14)13(2)33/h9,14H,3-8,10-12H2,1-2H3/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 509.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58333742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).