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

C29H32FN9O2 — CID 138703382

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703382) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703382
• Molecular Formula: C29H32FN9O2
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-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)cc1NC1CC(Cn2cc(C3CC3)nn2)C1
• InChI: InChI=1S/C29H32FN9O2/c1-29(2,41)27(30)14-33-28(40)22-13-32-24(26-6-5-21-9-18(11-31)12-34-39(21)26)10-23(22)35-20-7-17(8-20)15-38-16-25(36-37-38)19-3-4-19/h5-6,9-10,12-13,16-17,19-20,27,41H,3-4,7-8,14-15H2,1-2H3,(H,32,35)(H,33,40)/t17?,20?,27-/m1/s1
• InChIKey: NLAJJGVBMHKZEP-YVOXXEQWSA-N
• XLogP: 3.47
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.47
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)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703382) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-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)cc1NC1CC(Cn2cc(C3CC3)nn2)C1.

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

The InChIKey is NLAJJGVBMHKZEP-YVOXXEQWSA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-29(2,41)27(30)14-33-28(40)22-13-32-24(26-6-5-21-9-18(11-31)12-34-39(21)26)10-23(22)35-20-7-17(8-20)15-38-16-25(36-37-38)19-3-4-19/h5-6,9-10,12-13,16-17,19-20,27,41H,3-4,7-8,14-15H2,1-2H3,(H,32,35)(H,33,40)/t17?,20?,27-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.47, 10 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)-4-[[3-[(4-cyclopropyltriazol-1-yl)methyl]cyclobutyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).