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

C19H19F6N7OS — CID 76764838

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

1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 76764838) has the molecular formula C19H19F6N7OS and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
• PubChem CID: 76764838
• Molecular Formula: C19H19F6N7OS
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.13
• IUPAC Name: 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
• SMILES: OC1CCN(c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC(F)(F)F)sc3n2)C1
• InChI: InChI=1S/C19H19F6N7OS/c20-18(21,22)3-1-11-7-12-14(26-17(27-15(12)34-11)31-4-2-10(33)8-31)30-5-6-32-13(9-30)28-29-16(32)19(23,24)25/h7,10,33H,1-6,8-9H2
• InChIKey: QBTQMRZLQZKDBD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol (CID 76764838) is 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol.

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

The canonical SMILES for 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol is OC1CCN(c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC(F)(F)F)sc3n2)C1.

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

The InChIKey is QBTQMRZLQZKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N7OS/c20-18(21,22)3-1-11-7-12-14(26-17(27-15(12)34-11)31-4-2-10(33)8-31)30-5-6-32-13(9-30)28-29-16(32)19(23,24)25/h7,10,33H,1-6,8-9H2.

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

1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 507.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 76764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).