Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C₅₆H₅₉N₁₁O₆ — CID 156833789

About Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833789) has the molecular formula C₅₆H₅₉N₁₁O₆ and a molecular weight of 982.16 g/mol. Its IUPAC name is propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 156833789
• Molecular Formula: C₅₆H₅₉N₁₁O₆
• Molecular Weight: 982.16 g/mol
• Exact Mass: 981.46
• IUPAC Name: propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cn(C)cn3)n(Cc3ccc(-c4c(-c5cnn(CCN6CCC6)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
• InChI: InChI=1S/C56H59N11O6/c1-11-45(68)61-42-22-37(15-14-33(42)7)50-48-35(9)41(56(71)73-32(5)6)26-58-54(48)67(52(50)44-29-64(10)30-59-44)28-38-17-16-36(23-43(38)62-46(69)12-2)49-47-34(8)40(55(70)72-31(3)4)25-57-53(47)63-51(49)39-24-60-66(27-39)21-20-65-18-13-19-65/h11-12,14-17,22-27,29-32H,1-2,13,18-21,28H2,3-10H3,(H,57,63)(H,61,68)(H,62,69)
• InChIKey: LYHLZSKPWAKGIR-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 196.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.16
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833789) is propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cn(C)cn3)n(Cc3ccc(-c4c(-c5cnn(CCN6CCC6)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.

What is the InChIKey of Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is LYHLZSKPWAKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59N11O6/c1-11-45(68)61-42-22-37(15-14-33(42)7)50-48-35(9)41(56(71)73-32(5)6)26-58-54(48)67(52(50)44-29-64(10)30-59-44)28-38-17-16-36(23-43(38)62-46(69)12-2)49-47-34(8)40(55(70)72-31(3)4)25-57-53(47)63-51(49)39-24-60-66(27-39)21-20-65-18-13-19-65/h11-12,14-17,22-27,29-32H,1-2,13,18-21,28H2,3-10H3,(H,57,63)(H,61,68)(H,62,69).

What are the key properties of Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 982.16 g/mol, XLogP of 9.57, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156833789 — identifiers, structure, computed properties (public domain)

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