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

C48H40F3N9S — CID 140862852

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

5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (PubChem CID 140862852) has the molecular formula C48H40F3N9S and a molecular weight of 831.97 g/mol. Its IUPAC name is 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• PubChem CID: 140862852
• Molecular Formula: C48H40F3N9S
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.31
• IUPAC Name: 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• SMILES: [C-]#[N+]c1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4Cc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C48H40F3N9S/c1-32-34(31-58-22-20-38(21-23-58)55-44-42-25-40(26-47(49,50)51)61-45(42)57-46(53-2)56-44)18-19-43-41(32)24-39(27-52)59(43)29-33-28-54-60(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-19,24-25,28,30,38H,20-23,26,29,31H2,1H3,(H,55,56,57)
• InChIKey: COFYSRWFTRJVIW-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 91.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (CID 140862852) is 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

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

The canonical SMILES for 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is [C-]#[N+]c1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4Cc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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

The InChIKey is COFYSRWFTRJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F3N9S/c1-32-34(31-58-22-20-38(21-23-58)55-44-42-25-40(26-47(49,50)51)61-45(42)57-46(53-2)56-44)18-19-43-41(32)24-39(27-52)59(43)29-33-28-54-60(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-19,24-25,28,30,38H,20-23,26,29,31H2,1H3,(H,55,56,57).

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

5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile has a molecular weight of 831.97 g/mol, XLogP of 10.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is sourced from PubChem (CID 140862852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).