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

C24H22F4N8O2 — CID 138704031

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138704031) has the molecular formula C24H22F4N8O2 and a molecular weight of 530.49 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704031
• Molecular Formula: C24H22F4N8O2
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.18
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C24H22F4N8O2/c1-23(2,38)21(25)11-31-22(37)17-10-30-19(20-4-3-16-5-14(7-29)8-33-36(16)20)6-18(17)34-15-9-32-35(12-15)13-24(26,27)28/h3-6,8-10,12,21,38H,11,13H2,1-2H3,(H,30,34)(H,31,37)/t21-/m1/s1
• InChIKey: GIKOKFUAVKJQBE-OAQYLSRUSA-N
• XLogP: 3.61
• TPSA: 133.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.61
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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138704031) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(CC(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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is GIKOKFUAVKJQBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22F4N8O2/c1-23(2,38)21(25)11-31-22(37)17-10-30-19(20-4-3-16-5-14(7-29)8-33-36(16)20)6-18(17)34-15-9-32-35(12-15)13-24(26,27)28/h3-6,8-10,12,21,38H,11,13H2,1-2H3,(H,30,34)(H,31,37)/t21-/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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 3.61, 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-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).