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

C26H28FN7O2S — CID 138703658

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 138703658) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide
• PubChem CID: 138703658
• Molecular Formula: C26H28FN7O2S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.20
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N=C=S)CC1
• InChI: InChI=1S/C26H28FN7O2S/c1-26(2,36)24(27)14-30-25(35)20-13-29-22(23-8-7-19-9-16(11-28)12-32-34(19)23)10-21(20)33-18-5-3-17(4-6-18)31-15-37/h7-10,12-13,17-18,24,36H,3-6,14H2,1-2H3,(H,29,33)(H,30,35)/t17?,18?,24-/m1/s1
• InChIKey: HAEKRTJQGSTXNY-YOHDVBOVSA-N
• XLogP: 3.93
• TPSA: 127.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide (CID 138703658) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide.

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

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

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

The InChIKey is HAEKRTJQGSTXNY-YOHDVBOVSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-26(2,36)24(27)14-30-25(35)20-13-29-22(23-8-7-19-9-16(11-28)12-32-34(19)23)10-21(20)33-18-5-3-17(4-6-18)31-15-37/h7-10,12-13,17-18,24,36H,3-6,14H2,1-2H3,(H,29,33)(H,30,35)/t17?,18?,24-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 3.93, 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).