2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C₂₄H₂₄ClN₇O₂ — CID 138491216

About 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 138491216) has the molecular formula C₂₄H₂₄ClN₇O₂ and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 138491216
• Molecular Formula: C₂₄H₂₄ClN₇O₂
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• SMILES: O=C([C@H]1CCCN1C(=O)CCl)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
• InChI: InChI=1S/C24H24ClN7O2/c25-12-22(33)31-9-2-4-21(31)24(34)30-10-6-15(14-30)19-11-17-16(5-8-26-23(17)29-19)18-13-28-32-20(18)3-1-7-27-32/h1,3,5,7-8,11,13,15,21H,2,4,6,9-10,12,14H2,(H,26,29)/t15?,21-/m1/s1
• InChIKey: GBLXEXYSQAWGDQ-MZVUKIKXSA-N
• XLogP: 2.82
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 138491216) is 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is O=C([C@H]1CCCN1C(=O)CCl)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.

What is the InChIKey of 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The InChIKey is GBLXEXYSQAWGDQ-MZVUKIKXSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c25-12-22(33)31-9-2-4-21(31)24(34)30-10-6-15(14-30)19-11-17-16(5-8-26-23(17)29-19)18-13-28-32-20(18)3-1-7-27-32/h1,3,5,7-8,11,13,15,21H,2,4,6,9-10,12,14H2,(H,26,29)/t15?,21-/m1/s1.

What are the key properties of 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 477.96 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(2R)-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 138491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138491216 — identifiers, structure, computed properties (public domain)

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