6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide

C27H30F2N6O2 — CID 138703593

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (PubChem CID 138703593) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• PubChem CID: 138703593
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(F)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2
• InChI: InChI=1S/C27H30F2N6O2/c1-25(2,29)23(28)16-32-24(36)19-15-31-21(22-4-3-18-11-17(13-30)14-33-35(18)22)12-20(19)34-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,37H,5-10,16H2,1-2H3,(H,31,34)(H,32,36)/t23-,26?,27?/m1/s1
• InChIKey: CIUDVYIFQOTRFL-OMXGPXTPSA-N
• XLogP: 4.33
• TPSA: 115.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (CID 138703593) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is CC(C)(F)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

The InChIKey is CIUDVYIFQOTRFL-OMXGPXTPSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-25(2,29)23(28)16-32-24(36)19-15-31-21(22-4-3-18-11-17(13-30)14-33-35(18)22)12-20(19)34-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,37H,5-10,16H2,1-2H3,(H,31,34)(H,32,36)/t23-,26?,27?/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).