N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide

C22H27F3N8OS — CID 58333887

About N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide

N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 58333887) has the molecular formula C22H27F3N8OS and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide
• PubChem CID: 58333887
• Molecular Formula: C22H27F3N8OS
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](CNC(C)=O)C3)nc2s1
• InChI: InChI=1S/C22H27F3N8OS/c1-3-4-15-9-16-18(31-7-8-33-17(12-31)29-30-20(33)22(23,24)25)27-21(28-19(16)35-15)32-6-5-14(11-32)10-26-13(2)34/h9,14H,3-8,10-12H2,1-2H3,(H,26,34)/t14-/m1/s1
• InChIKey: PSPNKRXVSGXHJO-CQSZACIVSA-N
• XLogP: 3.24
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide?

The IUPAC name of N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide (CID 58333887) is N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide?

The canonical SMILES for N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](CNC(C)=O)C3)nc2s1.

What is the InChIKey of N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide?

The InChIKey is PSPNKRXVSGXHJO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F3N8OS/c1-3-4-15-9-16-18(31-7-8-33-17(12-31)29-30-20(33)22(23,24)25)27-21(28-19(16)35-15)32-6-5-14(11-32)10-26-13(2)34/h9,14H,3-8,10-12H2,1-2H3,(H,26,34)/t14-/m1/s1.

What are the key properties of N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide?

N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-1-[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]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 58333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).