methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H28F2N4O3 — CID 26133039

About methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133039) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26133039
• Molecular Formula: C28H28F2N4O3
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.21
• IUPAC Name: methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(F)cc3F)cnc2n1CC(C)C
• InChI: InChI=1S/C28H28F2N4O3/c1-17(2)16-34-26(28(36)37-3)25(33-24(35)11-18-7-5-4-6-8-18)22-13-21(15-32-27(22)34)31-14-19-9-10-20(29)12-23(19)30/h4-10,12-13,15,17,31H,11,14,16H2,1-3H3,(H,33,35)
• InChIKey: LFCLWUAOJDLDET-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133039) is methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(F)cc3F)cnc2n1CC(C)C.

What is the InChIKey of methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is LFCLWUAOJDLDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-17(2)16-34-26(28(36)37-3)25(33-24(35)11-18-7-5-4-6-8-18)22-13-21(15-32-27(22)34)31-14-19-9-10-20(29)12-23(19)30/h4-10,12-13,15,17,31H,11,14,16H2,1-3H3,(H,33,35).

What are the key properties of methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).