6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide

C29H36FN7O3 — CID 138704268

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 138704268) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide
• PubChem CID: 138704268
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C29H36FN7O3/c1-29(2,39)27(30)18-33-28(38)23-17-32-25(26-8-7-22-13-19(15-31)16-34-37(22)26)14-24(23)35-20-3-5-21(6-4-20)36-9-11-40-12-10-36/h7-8,13-14,16-17,20-21,27,39H,3-6,9-12,18H2,1-2H3,(H,32,35)(H,33,38)
• InChIKey: CJOGZLPZVJTMEO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 127.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	3.16
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)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide (CID 138704268) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N2CCOCC2)CC1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide?

The InChIKey is CJOGZLPZVJTMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-29(2,39)27(30)18-33-28(38)23-17-32-25(26-8-7-22-13-19(15-31)16-34-37(22)26)14-24(23)35-20-3-5-21(6-4-20)36-9-11-40-12-10-36/h7-8,13-14,16-17,20-21,27,39H,3-6,9-12,18H2,1-2H3,(H,32,35)(H,33,38).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 3.16, 8 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)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-morpholin-4-ylcyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).