[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate

C32H29F3N6O6S — CID 87286712

About [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate

[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 87286712) has the molecular formula C32H29F3N6O6S and a molecular weight of 682.68 g/mol. Its IUPAC name is [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 87286712
• Molecular Formula: C32H29F3N6O6S
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.18
• IUPAC Name: [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate
• SMILES: COc1cc2c(-c3cc4c(CN(OC(=O)C(F)(F)F)c5ccnn5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC
• InChI: InChI=1S/C32H29F3N6O6S/c1-19-6-8-21(9-7-19)48(43,44)41-26(24-18-38(2)25-16-28(46-5)27(45-4)15-23(24)25)14-22-20(10-12-36-30(22)41)17-40(29-11-13-37-39(29)3)47-31(42)32(33,34)35/h6-16,18H,17H2,1-5H3
• InChIKey: BPOULJGHFSBJRW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 122.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate (CID 87286712) is [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate is COc1cc2c(-c3cc4c(CN(OC(=O)C(F)(F)F)c5ccnn5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC.

What is the InChIKey of [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is BPOULJGHFSBJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O6S/c1-19-6-8-21(9-7-19)48(43,44)41-26(24-18-38(2)25-16-28(46-5)27(45-4)15-23(24)25)14-22-20(10-12-36-30(22)41)17-40(29-11-13-37-39(29)3)47-31(42)32(33,34)35/h6-16,18H,17H2,1-5H3.

What are the key properties of [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate?

[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 682.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl-(2-methylpyrazol-3-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87286712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).