Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C₅₆H₅₈N₁₀O₇ — CID 156833687

About Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833687) has the molecular formula C₅₆H₅₈N₁₀O₇ and a molecular weight of 983.14 g/mol. Its IUPAC name is propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 156833687
• Molecular Formula: C₅₆H₅₈N₁₀O₇
• Molecular Weight: 983.14 g/mol
• Exact Mass: 982.45
• IUPAC Name: propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(C4CC4)c3)n(Cc3ccc(-c4c(-c5cnn(CCOC)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/C56H58N10O7/c1-11-45(67)61-43-21-36(14-13-32(43)7)50-48-34(9)42(56(70)73-31(5)6)26-58-54(48)65(52(50)39-24-60-66(29-39)40-17-18-40)28-37-16-15-35(22-44(37)62-46(68)12-2)49-47-33(8)41(55(69)72-30(3)4)25-57-53(47)63-51(49)38-23-59-64(27-38)19-20-71-10/h11-16,21-27,29-31,40H,1-2,17-20,28H2,3-10H3,(H,57,63)(H,61,67)(H,62,68)
• InChIKey: AYRPJZINTAPEBO-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 202.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.14
LogP ≤ 5	10.31
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 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833687) is propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cnn(C4CC4)c3)n(Cc3ccc(-c4c(-c5cnn(CCOC)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 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is AYRPJZINTAPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N10O7/c1-11-45(67)61-43-21-36(14-13-32(43)7)50-48-34(9)42(56(70)73-31(5)6)26-58-54(48)65(52(50)39-24-60-66(29-39)40-17-18-40)28-37-16-15-35(22-44(37)62-46(68)12-2)49-47-33(8)41(55(69)72-30(3)4)25-57-53(47)63-51(49)38-23-59-64(27-38)19-20-71-10/h11-16,21-27,29-31,40H,1-2,17-20,28H2,3-10H3,(H,57,63)(H,61,67)(H,62,68).

What are the key properties of Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 983.14 g/mol, XLogP of 10.31, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156833687 — identifiers, structure, computed properties (public domain)

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