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

C23H25FN6O4S — CID 138704022

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704022) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138704022
• Molecular Formula: C23H25FN6O4S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.16
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H25FN6O4S/c1-23(2,32)21(24)12-27-22(31)17-11-26-19(8-18(17)29-15-5-6-35(33,34)13-15)20-4-3-16-7-14(9-25)10-28-30(16)20/h3-4,7-8,10-11,15,21,32H,5-6,12-13H2,1-2H3,(H,26,29)(H,27,31)/t15?,21-/m1/s1
• InChIKey: FJENZYKOSDHQGK-MZVUKIKXSA-N
• XLogP: 1.71
• TPSA: 149.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.71
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-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704022) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCS(=O)(=O)C1.

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

The InChIKey is FJENZYKOSDHQGK-MZVUKIKXSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-23(2,32)21(24)12-27-22(31)17-11-26-19(8-18(17)29-15-5-6-35(33,34)13-15)20-4-3-16-7-14(9-25)10-28-30(16)20/h3-4,7-8,10-11,15,21,32H,5-6,12-13H2,1-2H3,(H,26,29)(H,27,31)/t15?,21-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 1.71, 7 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-[(1,1-dioxothiolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).