methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H34N6O4 — CID 45164269

About methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164269) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45164269
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC(C)CCn3cccn3)cc12
• InChI: InChI=1S/C28H34N6O4/c1-20(12-16-33-14-8-13-30-33)31-22-17-23-25(32-24(35)19-37-2)26(28(36)38-3)34(27(23)29-18-22)15-7-11-21-9-5-4-6-10-21/h4-6,8-10,13-14,17-18,20,31H,7,11-12,15-16,19H2,1-3H3,(H,32,35)
• InChIKey: RNJAGHOGGAALEC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164269) is methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC(C)CCn3cccn3)cc12.

What is the InChIKey of methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is RNJAGHOGGAALEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-20(12-16-33-14-8-13-30-33)31-22-17-23-25(32-24(35)19-37-2)26(28(36)38-3)34(27(23)29-18-22)15-7-11-21-9-5-4-6-10-21/h4-6,8-10,13-14,17-18,20,31H,7,11-12,15-16,19H2,1-3H3,(H,32,35).

What are the key properties of methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).