4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H28FN7O2 — CID 138703768

About 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703768) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703768
• Molecular Formula: C25H28FN7O2
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C2CNCC1C2
• InChI: InChI=1S/C25H28FN7O2/c1-25(2,35)22(26)13-30-24(34)18-12-29-20(7-19(18)32-23-15-6-16(23)11-28-10-15)21-4-3-17-5-14(8-27)9-31-33(17)21/h3-5,7,9,12,15-16,22-23,28,35H,6,10-11,13H2,1-2H3,(H,29,32)(H,30,34)/t15?,16?,22-,23?/m1/s1
• InChIKey: XNCDQAGALOYHQU-GXRUOTIGSA-N
• XLogP: 2.13
• TPSA: 127.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703768) is 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C2CNCC1C2.

What is the InChIKey of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is XNCDQAGALOYHQU-GXRUOTIGSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-25(2,35)22(26)13-30-24(34)18-12-29-20(7-19(18)32-23-15-6-16(23)11-28-10-15)21-4-3-17-5-14(8-27)9-31-33(17)21/h3-5,7,9,12,15-16,22-23,28,35H,6,10-11,13H2,1-2H3,(H,29,32)(H,30,34)/t15?,16?,22-,23?/m1/s1.

What are the key properties of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).