ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H21F3N4O3 — CID 172528631

About ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528631) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528631
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc2ccc(CNC(=O)C(F)(F)F)nc2n1Cc1cc(N)cc2ccccc12
• InChI: InChI=1S/C24H21F3N4O3/c1-2-34-22(32)20-11-15-7-8-18(12-29-23(33)24(25,26)27)30-21(15)31(20)13-16-10-17(28)9-14-5-3-4-6-19(14)16/h3-11H,2,12-13,28H2,1H3,(H,29,33)
• InChIKey: UMQAPIHADNMFPK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528631) is ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2ccc(CNC(=O)C(F)(F)F)nc2n1Cc1cc(N)cc2ccccc12.

What is the InChIKey of ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UMQAPIHADNMFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-2-34-22(32)20-11-15-7-8-18(12-29-23(33)24(25,26)27)30-21(15)31(20)13-16-10-17(28)9-14-5-3-4-6-19(14)16/h3-11H,2,12-13,28H2,1H3,(H,29,33).

What are the key properties of ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3-aminonaphthalen-1-yl)methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).