1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H37F3N8OS — CID 118886402

About 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118886402) has the molecular formula C33H37F3N8OS and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118886402
• Molecular Formula: C33H37F3N8OS
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.28
• IUPAC Name: 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCCOCCn1nc(Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C
• InChI: InChI=1S/C33H37F3N8OS/c1-3-11-45-12-10-44-22(2)13-26(41-44)20-43-27(18-37)15-24-14-23(4-5-30(24)43)19-42-8-6-25(7-9-42)40-31-29-16-28(17-33(34,35)36)46-32(29)39-21-38-31/h4-5,13-16,21,25H,3,6-12,17,19-20H2,1-2H3,(H,38,39,40)
• InChIKey: DKVYKWLKIUETIT-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118886402) is 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCCOCCn1nc(Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.

What is the InChIKey of 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is DKVYKWLKIUETIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8OS/c1-3-11-45-12-10-44-22(2)13-26(41-44)20-43-27(18-37)15-24-14-23(4-5-30(24)43)19-42-8-6-25(7-9-42)40-31-29-16-28(17-33(34,35)36)46-32(29)39-21-38-31/h4-5,13-16,21,25H,3,6-12,17,19-20H2,1-2H3,(H,38,39,40).

What are the key properties of 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 650.77 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).