2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide

C₂₆H₂₂ClN₇O₂ — CID 138500078

About 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide

2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (PubChem CID 138500078) has the molecular formula C₂₆H₂₂ClN₇O₂ and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
• PubChem CID: 138500078
• Molecular Formula: C₂₆H₂₂ClN₇O₂
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.15
• IUPAC Name: 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
• SMILES: O=C(CCl)Nc1ccccc1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
• InChI: InChI=1S/C26H22ClN7O2/c27-13-24(35)31-21-5-2-1-4-18(21)26(36)33-11-8-16(15-33)22-12-19-17(7-10-28-25(19)32-22)20-14-30-34-23(20)6-3-9-29-34/h1-7,9-10,12,14,16H,8,11,13,15H2,(H,28,32)(H,31,35)
• InChIKey: MXOJVFRNDWGFGW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (CID 138500078) is 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide.

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

The canonical SMILES for 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide is O=C(CCl)Nc1ccccc1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.

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

The InChIKey is MXOJVFRNDWGFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c27-13-24(35)31-21-5-2-1-4-18(21)26(36)33-11-8-16(15-33)22-12-19-17(7-10-28-25(19)32-22)20-14-30-34-23(20)6-3-9-29-34/h1-7,9-10,12,14,16H,8,11,13,15H2,(H,28,32)(H,31,35).

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

2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide has a molecular weight of 499.96 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 138500078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138500078 — identifiers, structure, computed properties (public domain)

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