[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate

C28H32F4N4O5S — CID 66723291

About [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate

[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate (PubChem CID 66723291) has the molecular formula C28H32F4N4O5S and a molecular weight of 612.65 g/mol. Its IUPAC name is [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate
• PubChem CID: 66723291
• Molecular Formula: C28H32F4N4O5S
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.20
• IUPAC Name: [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)c(CN[C@@H](C)COC(=O)C(F)(F)F)c4)cc23)CC1
• InChI: InChI=1S/C28H32F4N4O5S/c1-3-42(39,40)36-8-6-17(7-9-36)23-14-35-25-21(23)11-19(12-22(25)26(33)37)18-4-5-24(29)20(10-18)13-34-16(2)15-41-27(38)28(30,31)32/h4-5,10-12,14,16-17,34-35H,3,6-9,13,15H2,1-2H3,(H2,33,37)/t16-/m0/s1
• InChIKey: IQLBERYMFJZSPT-INIZCTEOSA-N
• XLogP: 4.19
• TPSA: 134.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate (CID 66723291) is [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)c(CN[C@@H](C)COC(=O)C(F)(F)F)c4)cc23)CC1.

What is the InChIKey of [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate?

The InChIKey is IQLBERYMFJZSPT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32F4N4O5S/c1-3-42(39,40)36-8-6-17(7-9-36)23-14-35-25-21(23)11-19(12-22(25)26(33)37)18-4-5-24(29)20(10-18)13-34-16(2)15-41-27(38)28(30,31)32/h4-5,10-12,14,16-17,34-35H,3,6-9,13,15H2,1-2H3,(H2,33,37)/t16-/m0/s1.

What are the key properties of [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate?

[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate has a molecular weight of 612.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66723291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).