[(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate

C32H39F3N4O6S — CID 156712517

About [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate

[(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate (PubChem CID 156712517) has the molecular formula C32H39F3N4O6S and a molecular weight of 664.75 g/mol. Its IUPAC name is [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate
• PubChem CID: 156712517
• Molecular Formula: C32H39F3N4O6S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.25
• IUPAC Name: [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate
• SMILES: CC[C@H](COC(=O)O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C32H39F3N4O6S/c1-4-22(20-45-31(40)41)19-38-15-12-23(13-16-38)37-27-8-5-9-29-26(27)17-24(39(29)21-32(33,34)35)7-6-14-36-28-11-10-25(46(3,42)43)18-30(28)44-2/h5,8-11,17-18,22-23,36-37H,4,12-16,19-21H2,1-3H3,(H,40,41)/t22-/m0/s1
• InChIKey: XDKNHXDCRUUZCK-QFIPXVFZSA-N
• XLogP: 5.68
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate?

The IUPAC name of [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate (CID 156712517) is [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate.

What is the SMILES notation for [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate?

The canonical SMILES for [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate is CC[C@H](COC(=O)O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate?

The InChIKey is XDKNHXDCRUUZCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H39F3N4O6S/c1-4-22(20-45-31(40)41)19-38-15-12-23(13-16-38)37-27-8-5-9-29-26(27)17-24(39(29)21-32(33,34)35)7-6-14-36-28-11-10-25(46(3,42)43)18-30(28)44-2/h5,8-11,17-18,22-23,36-37H,4,12-16,19-21H2,1-3H3,(H,40,41)/t22-/m0/s1.

What are the key properties of [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate?

[(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate has a molecular weight of 664.75 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]butyl] hydrogen carbonate is sourced from PubChem (CID 156712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).