N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C26H26N8O2 — CID 138704501

About N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 138704501) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704501
• Molecular Formula: C26H26N8O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC#N)(CC1)CC2
• InChI: InChI=1S/C26H26N8O2/c1-29-24(36)25-4-7-26(8-5-25,9-6-25)33-20-13-21(31-16-19(20)23(35)30-11-10-27)22-3-2-18-12-17(14-28)15-32-34(18)22/h2-3,12-13,15-16H,4-9,11H2,1H3,(H,29,36)(H,30,35)(H,31,33)
• InChIKey: RGHWXGONQWRJKY-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 148.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 138704501) is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC#N)(CC1)CC2.

What is the InChIKey of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is RGHWXGONQWRJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-29-24(36)25-4-7-26(8-5-25,9-6-25)33-20-13-21(31-16-19(20)23(35)30-11-10-27)22-3-2-18-12-17(14-28)15-32-34(18)22/h2-3,12-13,15-16H,4-9,11H2,1H3,(H,29,36)(H,30,35)(H,31,33).

What are the key properties of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).