methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C23H22N8O3 — CID 139316324

About methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 139316324) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 139316324
• Molecular Formula: C23H22N8O3
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC#N)C1
• InChI: InChI=1S/C23H22N8O3/c1-34-23(33)28-11-14-6-16(7-14)30-19-9-20(27-13-18(19)22(32)26-5-4-24)21-3-2-17-8-15(10-25)12-29-31(17)21/h2-3,8-9,12-14,16H,5-7,11H2,1H3,(H,26,32)(H,27,30)(H,28,33)
• InChIKey: AKGSBXQKZRXZGT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 157.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 139316324) is methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC#N)C1.

What is the InChIKey of methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is AKGSBXQKZRXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-34-23(33)28-11-14-6-16(7-14)30-19-9-20(27-13-18(19)22(32)26-5-4-24)21-3-2-17-8-15(10-25)12-29-31(17)21/h2-3,8-9,12-14,16H,5-7,11H2,1H3,(H,26,32)(H,27,30)(H,28,33).

What are the key properties of methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 458.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 139316324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).