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

C31H30F3N5O5 — CID 146401483

About 2-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 146401483) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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: 146401483
• Molecular Formula: C31H30F3N5O5
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.22
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)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(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)O)cc23)ccc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29N5O3.C2HF3O2/c1-4-25(35)31-24-16-20(6-5-18(24)2)26-23-15-21(29(36)37)17-30-28(23)32-27(26)19-7-9-22(10-8-19)34-13-11-33(3)12-14-34;3-2(4,5)1(6)7/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7)
• InChIKey: ALGMUHGEPMVPRJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 138.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	5.41
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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146401483) is 2-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)O)cc23)ccc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)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 ALGMUHGEPMVPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3.C2HF3O2/c1-4-25(35)31-24-16-20(6-5-18(24)2)26-23-15-21(29(36)37)17-30-28(23)32-27(26)19-7-9-22(10-8-19)34-13-11-33(3)12-14-34;3-2(4,5)1(6)7/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7).

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 609.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)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 146401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).