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

C28H26FN9O2 — CID 138703804

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide (PubChem CID 138703804) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 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-(1-methyl-1,2,4-triazol-3-yl)anilino]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-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 138703804
• Molecular Formula: C28H26FN9O2
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide
• SMILES: Cn1cnc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)n1
• InChI: InChI=1S/C28H26FN9O2/c1-28(2,40)25(29)15-32-27(39)21-14-31-23(24-9-8-20-10-17(12-30)13-34-38(20)24)11-22(21)35-19-6-4-18(5-7-19)26-33-16-37(3)36-26/h4-11,13-14,16,25,40H,15H2,1-3H3,(H,31,35)(H,32,39)/t25-/m1/s1
• InChIKey: CJLXMNJTJKMDDD-RUZDIDTESA-N
• XLogP: 3.65
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1-methyl-1,2,4-triazol-3-yl)anilino]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-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide (CID 138703804) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1-methyl-1,2,4-triazol-3-yl)anilino]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-(1-methyl-1,2,4-triazol-3-yl)anilino]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-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide is Cn1cnc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)n1.

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

The InChIKey is CJLXMNJTJKMDDD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-28(2,40)25(29)15-32-27(39)21-14-31-23(24-9-8-20-10-17(12-30)13-34-38(20)24)11-22(21)35-19-6-4-18(5-7-19)26-33-16-37(3)36-26/h4-11,13-14,16,25,40H,15H2,1-3H3,(H,31,35)(H,32,39)/t25-/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-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).