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

C27H28N8O2 — CID 138703586

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 138703586) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 138703586
• Molecular Formula: C27H28N8O2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• SMILES: Cn1ccnc1CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2
• InChI: InChI=1S/C27H28N8O2/c1-34-11-10-29-24(34)17-31-25(36)20-16-30-22(23-3-2-19-12-18(14-28)15-32-35(19)23)13-21(20)33-26-4-7-27(37,8-5-26)9-6-26/h2-3,10-13,15-16,37H,4-9,17H2,1H3,(H,30,33)(H,31,36)
• InChIKey: RQVHIPALZIKJEM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 133.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide (CID 138703586) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide is Cn1ccnc1CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.

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

The InChIKey is RQVHIPALZIKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-34-11-10-29-24(34)17-31-25(36)20-16-30-22(23-3-2-19-12-18(14-28)15-32-35(19)23)13-21(20)33-26-4-7-27(37,8-5-26)9-6-26/h2-3,10-13,15-16,37H,4-9,17H2,1H3,(H,30,33)(H,31,36).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).