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

C26H27F4N7O3 — CID 138703702

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703702) has the molecular formula C26H27F4N7O3 and a molecular weight of 561.54 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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703702
• Molecular Formula: C26H27F4N7O3
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C26H27F4N7O3/c1-25(2,40)22(27)13-33-23(38)18-12-32-20(21-4-3-17-7-15(9-31)11-35-37(17)21)8-19(18)36-16-5-14(6-16)10-34-24(39)26(28,29)30/h3-4,7-8,11-12,14,16,22,40H,5-6,10,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)/t14?,16?,22-/m1/s1
• InChIKey: FGSBJKFNRKNDLN-SDDNFHFQSA-N
• XLogP: 2.98
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide (CID 138703702) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C(F)(F)F)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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide?

The InChIKey is FGSBJKFNRKNDLN-SDDNFHFQSA-N. The full InChI is InChI=1S/C26H27F4N7O3/c1-25(2,40)22(27)13-33-23(38)18-12-32-20(21-4-3-17-7-15(9-31)11-35-37(17)21)8-19(18)36-16-5-14(6-16)10-34-24(39)26(28,29)30/h3-4,7-8,11-12,14,16,22,40H,5-6,10,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)/t14?,16?,22-/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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 561.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 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-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).