6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide

C29H26FN7O3 — CID 138704487

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704487) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 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-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 138704487
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide
• SMILES: Cc1ncc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)o1
• InChI: InChI=1S/C29H26FN7O3/c1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h4-11,13-15,27,39H,16H2,1-3H3,(H,33,36)(H,34,38)/t27-/m1/s1
• InChIKey: KVHFNEFTOADMFD-HHHXNRCGSA-N
• XLogP: 4.81
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.81
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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide (CID 138704487) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide is Cc1ncc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)o1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide?

The InChIKey is KVHFNEFTOADMFD-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h4-11,13-15,27,39H,16H2,1-3H3,(H,33,36)(H,34,38)/t27-/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-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 4.81, 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-(2-methyl-1,3-oxazol-5-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).