N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide

C24H23N7O2 — CID 138703582

About N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide (PubChem CID 138703582) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138703582
• Molecular Formula: C24H23N7O2
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide
• SMILES: CC1(O)CC2(CC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC#N)C2)C1
• InChI: InChI=1S/C24H23N7O2/c1-23(33)13-24(14-23)8-16(9-24)30-19-7-20(28-12-18(19)22(32)27-5-4-25)21-3-2-17-6-15(10-26)11-29-31(17)21/h2-3,6-7,11-12,16,33H,5,8-9,13-14H2,1H3,(H,27,32)(H,28,30)
• InChIKey: MCUKKBUZXQXWFK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	2.63
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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide (CID 138703582) is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide is CC1(O)CC2(CC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC#N)C2)C1.

What is the InChIKey of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

The InChIKey is MCUKKBUZXQXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-23(33)13-24(14-23)8-16(9-24)30-19-7-20(28-12-18(19)22(32)27-5-4-25)21-3-2-17-6-15(10-26)11-29-31(17)21/h2-3,6-7,11-12,16,33H,5,8-9,13-14H2,1H3,(H,27,32)(H,28,30).

What are the key properties of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 2.63, 5 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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).