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

C25H27F4N7O2 — CID 138703651

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 138703651) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide
• PubChem CID: 138703651
• Molecular Formula: C25H27F4N7O2
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC[C@@H]1CCN1CC(F)(F)F
• InChI: InChI=1S/C25H27F4N7O2/c1-24(2,38)22(26)13-33-23(37)18-12-32-20(21-4-3-16-7-15(9-30)10-34-36(16)21)8-19(18)31-11-17-5-6-35(17)14-25(27,28)29/h3-4,7-8,10,12,17,22,38H,5-6,11,13-14H2,1-2H3,(H,31,32)(H,33,37)/t17-,22+/m0/s1
• InChIKey: NJMJQWXWVUXIKH-HTAPYJJXSA-N
• XLogP: 3.16
• TPSA: 118.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide (CID 138703651) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC[C@@H]1CCN1CC(F)(F)F.

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

The InChIKey is NJMJQWXWVUXIKH-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-24(2,38)22(26)13-33-23(37)18-12-32-20(21-4-3-16-7-15(9-30)10-34-36(16)21)8-19(18)31-11-17-5-6-35(17)14-25(27,28)29/h3-4,7-8,10,12,17,22,38H,5-6,11,13-14H2,1-2H3,(H,31,32)(H,33,37)/t17-,22+/m0/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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 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-[[(2S)-1-(2,2,2-trifluoroethyl)azetidin-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 138703651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).