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

C26H32FN7O4S — CID 138703469

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138703469) has the molecular formula C26H32FN7O4S and a molecular weight of 557.65 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-(methanesulfonamido)cyclohexyl]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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703469
• Molecular Formula: C26H32FN7O4S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NS(C)(=O)=O)CC1
• InChI: InChI=1S/C26H32FN7O4S/c1-26(2,36)24(27)15-30-25(35)20-14-29-22(23-9-8-19-10-16(12-28)13-31-34(19)23)11-21(20)32-17-4-6-18(7-5-17)33-39(3,37)38/h8-11,13-14,17-18,24,33,36H,4-7,15H2,1-3H3,(H,29,32)(H,30,35)/t17?,18?,24-/m1/s1
• InChIKey: ZYUAKPSWYQVEPI-YOHDVBOVSA-N
• XLogP: 2.38
• TPSA: 161.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(methanesulfonamido)cyclohexyl]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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide (CID 138703469) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methanesulfonamido)cyclohexyl]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-(methanesulfonamido)cyclohexyl]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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NS(C)(=O)=O)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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide?

The InChIKey is ZYUAKPSWYQVEPI-YOHDVBOVSA-N. The full InChI is InChI=1S/C26H32FN7O4S/c1-26(2,36)24(27)15-30-25(35)20-14-29-22(23-9-8-19-10-16(12-28)13-31-34(19)23)11-21(20)32-17-4-6-18(7-5-17)33-39(3,37)38/h8-11,13-14,17-18,24,33,36H,4-7,15H2,1-3H3,(H,29,32)(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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 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-(methanesulfonamido)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).