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

C47H41F3N8S — CID 118873455

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

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (PubChem CID 118873455) has the molecular formula C47H41F3N8S and a molecular weight of 806.96 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• PubChem CID: 118873455
• Molecular Formula: C47H41F3N8S
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.31
• IUPAC Name: 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C47H41F3N8S/c1-32-34(30-56-21-19-38(20-22-56)55-44-42-24-40(25-46(48,49)50)59-45(42)53-31-52-44)17-18-43-41(32)23-39(26-51)57(43)28-33-27-54-58(29-33)47(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-18,23-24,27,29,31,38H,19-22,25,28,30H2,1H3,(H,52,53,55)
• InChIKey: REICUOBYEHRVNR-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 87.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (CID 118873455) is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

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

The canonical SMILES for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is REICUOBYEHRVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41F3N8S/c1-32-34(30-56-21-19-38(20-22-56)55-44-42-24-40(25-46(48,49)50)59-45(42)53-31-52-44)17-18-43-41(32)23-39(26-51)57(43)28-33-27-54-58(29-33)47(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-18,23-24,27,29,31,38H,19-22,25,28,30H2,1H3,(H,52,53,55).

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

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile has a molecular weight of 806.96 g/mol, XLogP of 10.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is sourced from PubChem (CID 118873455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).