1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide

C34H36F3N7O5S — CID 91066634

About 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide

1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide (PubChem CID 91066634) has the molecular formula C34H36F3N7O5S and a molecular weight of 711.77 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide
• PubChem CID: 91066634
• Molecular Formula: C34H36F3N7O5S
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.25
• IUPAC Name: 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide
• SMILES: Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1
• InChI: InChI=1S/C34H36F3N7O5S/c1-22-32(23(2)42(4)39-22)50(46,47)40-26-8-12-31(38-19-26)49-28-11-7-25-17-30(41(3)29(25)18-28)33(45)44-15-13-43(14-16-44)20-24-5-9-27(10-6-24)48-21-34(35,36)37/h5-12,17-19,40H,13-16,20-21H2,1-4H3
• InChIKey: YKCCURSZVJRCPY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide?

The IUPAC name of 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide (CID 91066634) is 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide.

What is the SMILES notation for 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide?

The canonical SMILES for 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1.

What is the InChIKey of 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide?

The InChIKey is YKCCURSZVJRCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O5S/c1-22-32(23(2)42(4)39-22)50(46,47)40-26-8-12-31(38-19-26)49-28-11-7-25-17-30(41(3)29(25)18-28)33(45)44-15-13-43(14-16-44)20-24-5-9-27(10-6-24)48-21-34(35,36)37/h5-12,17-19,40H,13-16,20-21H2,1-4H3.

What are the key properties of 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide?

1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide has a molecular weight of 711.77 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-trimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 91066634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).