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

C26H31FN6O3 — CID 138703909

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 138703909) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)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-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide
• PubChem CID: 138703909
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide
• SMILES: CC1(O)CCCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
• InChI: InChI=1S/C26H31FN6O3/c1-25(2,35)23(27)15-30-24(34)19-14-29-21(10-20(19)32-17-5-4-8-26(3,36)11-17)22-7-6-18-9-16(12-28)13-31-33(18)22/h6-7,9-10,13-14,17,23,35-36H,4-5,8,11,15H2,1-3H3,(H,29,32)(H,30,34)
• InChIKey: DJSRLNMKCGUMQY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 135.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3-hydroxy-3-methylcyclohexyl)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-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide (CID 138703909) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)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-[(3-hydroxy-3-methylcyclohexyl)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-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide is CC1(O)CCCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1.

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

The InChIKey is DJSRLNMKCGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-25(2,35)23(27)15-30-24(34)19-14-29-21(10-20(19)32-17-5-4-8-26(3,36)11-17)22-7-6-18-9-16(12-28)13-31-33(18)22/h6-7,9-10,13-14,17,23,35-36H,4-5,8,11,15H2,1-3H3,(H,29,32)(H,30,34).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).