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

C₂₆H₂₂ClN₇O₂ — CID 138491138

About 2-chloro-N-[3-[(3S)-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-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (PubChem CID 138491138) has the molecular formula C₂₆H₂₂ClN₇O₂ and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3S)-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-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
• PubChem CID: 138491138
• Molecular Formula: C₂₆H₂₂ClN₇O₂
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.15
• IUPAC Name: 2-chloro-N-[3-[(3S)-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)Nc1cccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
• InChI: InChI=1S/C26H22ClN7O2/c27-13-24(35)31-18-4-1-3-16(11-18)26(36)33-10-7-17(15-33)22-12-20-19(6-9-28-25(20)32-22)21-14-30-34-23(21)5-2-8-29-34/h1-6,8-9,11-12,14,17H,7,10,13,15H2,(H,28,32)(H,31,35)/t17-/m0/s1
• InChIKey: XDXFTIIWLIQPOA-KRWDZBQOSA-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-[3-[(3S)-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-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (CID 138491138) is 2-chloro-N-[3-[(3S)-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-[3-[(3S)-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-[3-[(3S)-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)Nc1cccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.

What is the InChIKey of 2-chloro-N-[3-[(3S)-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 XDXFTIIWLIQPOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c27-13-24(35)31-18-4-1-3-16(11-18)26(36)33-10-7-17(15-33)22-12-20-19(6-9-28-25(20)32-22)21-14-30-34-23(21)5-2-8-29-34/h1-6,8-9,11-12,14,17H,7,10,13,15H2,(H,28,32)(H,31,35)/t17-/m0/s1.

What are the key properties of 2-chloro-N-[3-[(3S)-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-[3-[(3S)-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-[3-[(3S)-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 138491138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138491138 — identifiers, structure, computed properties (public domain)

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