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

C28H29FN6O3 — CID 138703751

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-propan-2-yloxyanilino)pyridine-3-carboxamide (PubChem CID 138703751) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-propan-2-yloxyanilino)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-(3-propan-2-yloxyanilino)pyridine-3-carboxamide
• PubChem CID: 138703751
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-propan-2-yloxyanilino)pyridine-3-carboxamide
• SMILES: CC(C)Oc1cccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1
• InChI: InChI=1S/C28H29FN6O3/c1-17(2)38-21-7-5-6-19(11-21)34-23-12-24(25-9-8-20-10-18(13-30)14-33-35(20)25)31-15-22(23)27(36)32-16-26(29)28(3,4)37/h5-12,14-15,17,26,37H,16H2,1-4H3,(H,31,34)(H,32,36)/t26-/m1/s1
• InChIKey: UHQHOFLJJJIZLR-AREMUKBSSA-N
• XLogP: 4.64
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3-propan-2-yloxyanilino)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-(3-propan-2-yloxyanilino)pyridine-3-carboxamide (CID 138703751) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-propan-2-yloxyanilino)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-(3-propan-2-yloxyanilino)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-(3-propan-2-yloxyanilino)pyridine-3-carboxamide is CC(C)Oc1cccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1.

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

The InChIKey is UHQHOFLJJJIZLR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-17(2)38-21-7-5-6-19(11-21)34-23-12-24(25-9-8-20-10-18(13-30)14-33-35(20)25)31-15-22(23)27(36)32-16-26(29)28(3,4)37/h5-12,14-15,17,26,37H,16H2,1-4H3,(H,31,34)(H,32,36)/t26-/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-(3-propan-2-yloxyanilino)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-propan-2-yloxyanilino)pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-propan-2-yloxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 138703751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).