N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide

C37H33F3N6O5S — CID 90926199

About N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide

N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide (PubChem CID 90926199) has the molecular formula C37H33F3N6O5S and a molecular weight of 730.77 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide
• PubChem CID: 90926199
• Molecular Formula: C37H33F3N6O5S
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.22
• IUPAC Name: N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cn3)cc21
• InChI: InChI=1S/C37H33F3N6O5S/c1-44-31-21-30(51-34-14-10-28(22-42-34)43-52(48,49)33-6-2-4-26-5-3-15-41-35(26)33)13-9-27(31)20-32(44)36(47)46-18-16-45(17-19-46)23-25-7-11-29(12-8-25)50-24-37(38,39)40/h2-15,20-22,43H,16-19,23-24H2,1H3
• InChIKey: DIPPNXQFLYDMMB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide?

The IUPAC name of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide (CID 90926199) is N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide is Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cn3)cc21.

What is the InChIKey of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide?

The InChIKey is DIPPNXQFLYDMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N6O5S/c1-44-31-21-30(51-34-14-10-28(22-42-34)43-52(48,49)33-6-2-4-26-5-3-15-41-35(26)33)13-9-27(31)20-32(44)36(47)46-18-16-45(17-19-46)23-25-7-11-29(12-8-25)50-24-37(38,39)40/h2-15,20-22,43H,16-19,23-24H2,1H3.

What are the key properties of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide?

N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide has a molecular weight of 730.77 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90926199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).