2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

C31H32F3N5O5 — CID 146405373

About 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146405373) has the molecular formula C31H32F3N5O5 and a molecular weight of 611.62 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146405373
• Molecular Formula: C31H32F3N5O5
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.24
• IUPAC Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)[nH]c3ncc(C(=O)O)cc23)ccc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N5O3.C2HF3O2/c1-6-25(35)31-24-16-20(8-7-18(24)2)26-23-15-21(29(36)37)17-30-28(23)32-27(26)19-9-11-22(12-10-19)34(5)14-13-33(3)4;3-2(4,5)1(6)7/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7)
• InChIKey: XJAZQJGFKDXGBG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 138.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146405373) is 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)[nH]c3ncc(C(=O)O)cc23)ccc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XJAZQJGFKDXGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C2HF3O2/c1-6-25(35)31-24-16-20(8-7-18(24)2)26-23-15-21(29(36)37)17-30-28(23)32-27(26)19-9-11-22(12-10-19)34(5)14-13-33(3)4;3-2(4,5)1(6)7/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7).

What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 611.62 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146405373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).