(E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one

C55H60ClN15O4 — CID 138500308

About (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one

(E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 138500308) has the molecular formula C55H60ClN15O4 and a molecular weight of 1030.64 g/mol. Its IUPAC name is (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 138500308
• Molecular Formula: C55H60ClN15O4
• Molecular Weight: 1030.64 g/mol
• Exact Mass: 1029.46
• IUPAC Name: (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
• SMILES: C[C@@H](Cl)C(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4c(CN(C)C/C=C/C(=O)N5CCC(CC(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)CC5)nn5ncccc45)ccnc3[nH]2)C1
• InChI: InChI=1S/C55H60ClN15O4/c1-34(56)54(74)69-22-5-9-48(69)55(75)68-26-16-37(32-68)44-29-41-39(12-20-58-53(41)63-44)51-45(64-71-47(51)8-4-18-60-71)33-65(2)21-6-10-49(72)66-23-13-35(14-24-66)27-50(73)67-25-15-36(31-67)43-28-40-38(11-19-57-52(40)62-43)42-30-61-70-46(42)7-3-17-59-70/h3-4,6-8,10-12,17-20,28-30,34-37,48H,5,9,13-16,21-27,31-33H2,1-2H3,(H,57,62)(H,58,63)/b10-6+/t34-,36?,37?,48-/m1/s1
• InChIKey: JRLOZDMTQKBQAD-MFZVQWBTSA-N
• XLogP: 6.43
• TPSA: 202.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one (CID 138500308) is (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one is C[C@@H](Cl)C(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4c(CN(C)C/C=C/C(=O)N5CCC(CC(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)CC5)nn5ncccc45)ccnc3[nH]2)C1.

What is the InChIKey of (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?

The InChIKey is JRLOZDMTQKBQAD-MFZVQWBTSA-N. The full InChI is InChI=1S/C55H60ClN15O4/c1-34(56)54(74)69-22-5-9-48(69)55(75)68-26-16-37(32-68)44-29-41-39(12-20-58-53(41)63-44)51-45(64-71-47(51)8-4-18-60-71)33-65(2)21-6-10-49(72)66-23-13-35(14-24-66)27-50(73)67-25-15-36(31-67)43-28-40-38(11-19-57-52(40)62-43)42-30-61-70-46(42)7-3-17-59-70/h3-4,6-8,10-12,17-20,28-30,34-37,48H,5,9,13-16,21-27,31-33H2,1-2H3,(H,57,62)(H,58,63)/b10-6+/t34-,36?,37?,48-/m1/s1.

What are the key properties of (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?

(E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 1030.64 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3-[2-[1-[(2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]methyl-methylamino]-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138500308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).