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

C55H64F2N12O6 — CID 158463311

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (PubChem CID 158463311) has the molecular formula C55H64F2N12O6 and a molecular weight of 1027.19 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-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-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-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• PubChem CID: 158463311
• Molecular Formula: C55H64F2N12O6
• Molecular Weight: 1027.19 g/mol
• Exact Mass: 1026.50
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.COC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C28H33FN6O3.C27H31FN6O3/c1-26(2,37)24(29)17-32-25(36)20-16-31-22(23-5-4-19-12-18(14-30)15-33-35(19)23)13-21(20)34-27-6-9-28(38-3,10-7-27)11-8-27;1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h4-5,12-13,15-16,24,37H,6-11,17H2,1-3H3,(H,31,34)(H,32,36);3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t24-,27?,28?;23-,26?,27?/m11/s1
• InChIKey: HFLGQVYMSAPNDT-QDCFFIEXSA-N
• XLogP: 7.37
• TPSA: 260.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.19
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-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-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (CID 158463311) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-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-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-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-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.COC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.

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

The InChIKey is HFLGQVYMSAPNDT-QDCFFIEXSA-N. The full InChI is InChI=1S/C28H33FN6O3.C27H31FN6O3/c1-26(2,37)24(29)17-32-25(36)20-16-31-22(23-5-4-19-12-18(14-30)15-33-35(19)23)13-21(20)34-27-6-9-28(38-3,10-7-27)11-8-27;1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h4-5,12-13,15-16,24,37H,6-11,17H2,1-3H3,(H,31,34)(H,32,36);3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t24-,27?,28?;23-,26?,27?/m11/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-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-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-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide has a molecular weight of 1027.19 g/mol, XLogP of 7.37, 15 rotatable bonds, 7 hydrogen bond donors, and 16 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-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 158463311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).