(3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C44H40N14O4 — CID 138500226

About (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

(3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 138500226) has the molecular formula C44H40N14O4 and a molecular weight of 828.90 g/mol. Its IUPAC name is (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 138500226
• Molecular Formula: C44H40N14O4
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.34
• IUPAC Name: (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)cc(/C=C/C(=O)N4CC[C@H](C(=O)NCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)C4)nc3[nH]2)C1
• InChI: InChI=1S/C44H40N14O4/c1-2-39(59)55-15-10-26(24-55)43(61)47-21-30-19-34-32(36-23-51-58-38(36)6-4-13-49-58)17-28(52-42(34)54-30)7-8-40(60)56-16-11-27(25-56)44(62)46-20-29-18-33-31(9-14-45-41(33)53-29)35-22-50-57-37(35)5-3-12-48-57/h2-9,12-14,17-19,22-23,26-27H,1,10-11,15-16,20-21,24-25H2,(H,45,53)(H,46,62)(H,47,61)(H,52,54)/b8-7+/t26-,27+/m1/s1
• InChIKey: MGOFFLVRVLSNPX-IEXUEGODSA-N
• XLogP: 3.69
• TPSA: 216.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.90
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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 (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 138500226) is (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)cc(/C=C/C(=O)N4CC[C@H](C(=O)NCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)C4)nc3[nH]2)C1.

What is the InChIKey of (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is MGOFFLVRVLSNPX-IEXUEGODSA-N. The full InChI is InChI=1S/C44H40N14O4/c1-2-39(59)55-15-10-26(24-55)43(61)47-21-30-19-34-32(36-23-51-58-38(36)6-4-13-49-58)17-28(52-42(34)54-30)7-8-40(60)56-16-11-27(25-56)44(62)46-20-29-18-33-31(9-14-45-41(33)53-29)35-22-50-57-37(35)5-3-12-48-57/h2-9,12-14,17-19,22-23,26-27H,1,10-11,15-16,20-21,24-25H2,(H,45,53)(H,46,62)(H,47,61)(H,52,54)/b8-7+/t26-,27+/m1/s1.

What are the key properties of (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 828.90 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[6-[(E)-3-oxo-3-[(3S)-3-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylcarbamoyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 138500226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).