N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid

C32H31F3N6O6S — CID 67147526

About N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 67147526) has the molecular formula C32H31F3N6O6S and a molecular weight of 684.70 g/mol. Its IUPAC name is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 67147526
• Molecular Formula: C32H31F3N6O6S
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.20
• IUPAC Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(-c3cc4c(CNc5ccnn5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30N6O4S.C2HF3O2/c1-19-6-8-21(9-7-19)41(37,38)36-26(24-18-34(2)25-16-28(40-5)27(39-4)15-23(24)25)14-22-20(10-12-31-30(22)36)17-32-29-11-13-33-35(29)3;3-2(4,5)1(6)7/h6-16,18,32H,17H2,1-5H3;(H,6,7)
• InChIKey: FPNIMCNMVRWCAK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid (CID 67147526) is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid is COc1cc2c(-c3cc4c(CNc5ccnn5C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is FPNIMCNMVRWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S.C2HF3O2/c1-19-6-8-21(9-7-19)41(37,38)36-26(24-18-34(2)25-16-28(40-5)27(39-4)15-23(24)25)14-22-20(10-12-31-30(22)36)17-32-29-11-13-33-35(29)3;3-2(4,5)1(6)7/h6-16,18,32H,17H2,1-5H3;(H,6,7).

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

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 684.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-2-methylpyrazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).