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

C23H19F4N7O2S — CID 138703870

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide (PubChem CID 138703870) has the molecular formula C23H19F4N7O2S and a molecular weight of 533.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(trifluoromethyl)-1,3-thiazol-2-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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138703870
• Molecular Formula: C23H19F4N7O2S
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.13
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nc(C(F)(F)F)cs1
• InChI: InChI=1S/C23H19F4N7O2S/c1-22(2,36)18(24)10-30-20(35)14-9-29-16(17-4-3-13-5-12(7-28)8-31-34(13)17)6-15(14)32-21-33-19(11-37-21)23(25,26)27/h3-6,8-9,11,18,36H,10H2,1-2H3,(H,30,35)(H,29,32,33)/t18-/m1/s1
• InChIKey: OATXWWFDIWPZPP-GOSISDBHSA-N
• XLogP: 4.33
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.33
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-[[4-(trifluoromethyl)-1,3-thiazol-2-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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide (CID 138703870) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(trifluoromethyl)-1,3-thiazol-2-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-[[4-(trifluoromethyl)-1,3-thiazol-2-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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nc(C(F)(F)F)cs1.

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

The InChIKey is OATXWWFDIWPZPP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F4N7O2S/c1-22(2,36)18(24)10-30-20(35)14-9-29-16(17-4-3-13-5-12(7-28)8-31-34(13)17)6-15(14)32-21-33-19(11-37-21)23(25,26)27/h3-6,8-9,11,18,36H,10H2,1-2H3,(H,30,35)(H,29,32,33)/t18-/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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 4.33, 7 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).