(Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide

C47H44N14O4 — CID 142547730

About (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide

(Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide (PubChem CID 142547730) has the molecular formula C47H44N14O4 and a molecular weight of 868.96 g/mol. Its IUPAC name is (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide
• PubChem CID: 142547730
• Molecular Formula: C47H44N14O4
• Molecular Weight: 868.96 g/mol
• Exact Mass: 868.37
• IUPAC Name: (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)N1CCC[C@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)cc(/C=C\C(=O)NCC(=O)N4CCC(c5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)C4)nc3[nH]2)C1
• InChI: InChI=1S/C47H44N14O4/c1-2-43(63)59-17-5-8-41(59)47(65)58-19-13-29(27-58)38-22-34-32(36-24-53-61-40(36)7-4-15-51-61)20-30(54-46(34)56-38)9-10-42(62)49-25-44(64)57-18-12-28(26-57)37-21-33-31(11-16-48-45(33)55-37)35-23-52-60-39(35)6-3-14-50-60/h2-4,6-7,9-11,14-16,20-24,28-29,41H,1,5,8,12-13,17-19,25-27H2,(H,48,55)(H,49,62)(H,54,56)/b10-9-/t28?,29?,41-/m0/s1
• InChIKey: GOBXAHMITCVGCG-MYDGDNLOSA-N
• XLogP: 4.50
• TPSA: 207.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.96
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide?

The IUPAC name of (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide (CID 142547730) is (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide is C=CC(=O)N1CCC[C@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)cc(/C=C\C(=O)NCC(=O)N4CCC(c5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)C4)nc3[nH]2)C1.

What is the InChIKey of (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide?

The InChIKey is GOBXAHMITCVGCG-MYDGDNLOSA-N. The full InChI is InChI=1S/C47H44N14O4/c1-2-43(63)59-17-5-8-41(59)47(65)58-19-13-29(27-58)38-22-34-32(36-24-53-61-40(36)7-4-15-51-61)20-30(54-46(34)56-38)9-10-42(62)49-25-44(64)57-18-12-28(26-57)37-21-33-31(11-16-48-45(33)55-37)35-23-52-60-39(35)6-3-14-50-60/h2-4,6-7,9-11,14-16,20-24,28-29,41H,1,5,8,12-13,17-19,25-27H2,(H,48,55)(H,49,62)(H,54,56)/b10-9-/t28?,29?,41-/m0/s1.

What are the key properties of (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide?

(Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide has a molecular weight of 868.96 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-3-[2-[1-[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]prop-2-enamide is sourced from PubChem (CID 142547730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).