6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide

C29H30FN7O4 — CID 138704264

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138704264) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704264
• Molecular Formula: C29H30FN7O4
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3cnco3)(CC1)OC2
• InChI: InChI=1S/C29H30FN7O4/c1-27(2,39)24(30)14-34-26(38)20-13-33-22(23-4-3-19-9-18(11-31)12-35-37(19)23)10-21(20)36-28-5-7-29(8-6-28,41-16-28)25-15-32-17-40-25/h3-4,9-10,12-13,15,17,24,39H,5-8,14,16H2,1-2H3,(H,33,36)(H,34,38)/t24-,28?,29?/m1/s1
• InChIKey: GDOCWOZSUZVPHR-DBUALKDLSA-N
• XLogP: 3.75
• TPSA: 150.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide (CID 138704264) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3cnco3)(CC1)OC2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is GDOCWOZSUZVPHR-DBUALKDLSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-27(2,39)24(30)14-34-26(38)20-13-33-22(23-4-3-19-9-18(11-31)12-35-37(19)23)10-21(20)36-28-5-7-29(8-6-28,41-16-28)25-15-32-17-40-25/h3-4,9-10,12-13,15,17,24,39H,5-8,14,16H2,1-2H3,(H,33,36)(H,34,38)/t24-,28?,29?/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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).