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

C29H31FN4O4 — CID 26134772

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

methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26134772) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26134772
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC(C)C
• InChI: InChI=1S/C29H31FN4O4/c1-18(2)17-34-27(29(36)38-4)26(33-25(35)12-19-8-6-5-7-9-19)23-14-21(16-32-28(23)34)31-15-20-13-22(37-3)10-11-24(20)30/h5-11,13-14,16,18,31H,12,15,17H2,1-4H3,(H,33,35)
• InChIKey: NOZVKJQFBKNGSU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26134772) is methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC(C)C.

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

The InChIKey is NOZVKJQFBKNGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-18(2)17-34-27(29(36)38-4)26(33-25(35)12-19-8-6-5-7-9-19)23-14-21(16-32-28(23)34)31-15-20-13-22(37-3)10-11-24(20)30/h5-11,13-14,16,18,31H,12,15,17H2,1-4H3,(H,33,35).

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

methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26134772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).