2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C34H42F4N6O4S — CID 130337975

About 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 130337975) has the molecular formula C34H42F4N6O4S and a molecular weight of 706.81 g/mol. Its IUPAC name is 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 130337975
• Molecular Formula: C34H42F4N6O4S
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.29
• IUPAC Name: 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(=O)=O)cc3OCCF)n4CC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C34H42F4N6O4S/c1-41-16-18-43(19-17-41)33(45)23-42-14-10-25(11-15-42)40-29-6-3-7-31-28(29)21-26(44(31)24-34(36,37)38)5-4-13-39-30-9-8-27(49(2,46)47)22-32(30)48-20-12-35/h3,6-9,21-22,25,39-40H,10-20,23-24H2,1-2H3
• InChIKey: WAVCGKDQRGFQCM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 130337975) is 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(=O)=O)cc3OCCF)n4CC(F)(F)F)CC2)CC1.

What is the InChIKey of 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is WAVCGKDQRGFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4N6O4S/c1-41-16-18-43(19-17-41)33(45)23-42-14-10-25(11-15-42)40-29-6-3-7-31-28(29)21-26(44(31)24-34(36,37)38)5-4-13-39-30-9-8-27(49(2,46)47)22-32(30)48-20-12-35/h3,6-9,21-22,25,39-40H,10-20,23-24H2,1-2H3.

What are the key properties of 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 706.81 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 130337975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).