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

C27H28FN7O3 — CID 135307818

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 135307818) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 135307818
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1ccc(-c2ccc3cc(C#N)cnn23)nc1NC1CC(Cc2cnco2)C1
• InChI: InChI=1S/C27H28FN7O3/c1-27(2,37)24(28)14-31-26(36)21-4-5-22(23-6-3-19-9-17(11-29)12-32-35(19)23)34-25(21)33-18-7-16(8-18)10-20-13-30-15-38-20/h3-6,9,12-13,15-16,18,24,37H,7-8,10,14H2,1-2H3,(H,31,36)(H,33,34)/t16?,18?,24-/m1/s1
• InChIKey: LLAVMNCQTACPDT-HJMRYINQSA-N
• XLogP: 3.53
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.53
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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 135307818) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1ccc(-c2ccc3cc(C#N)cnn23)nc1NC1CC(Cc2cnco2)C1.

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

The InChIKey is LLAVMNCQTACPDT-HJMRYINQSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-27(2,37)24(28)14-31-26(36)21-4-5-22(23-6-3-19-9-17(11-29)12-32-35(19)23)34-25(21)33-18-7-16(8-18)10-20-13-30-15-38-20/h3-6,9,12-13,15-16,18,24,37H,7-8,10,14H2,1-2H3,(H,31,36)(H,33,34)/t16?,18?,24-/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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.53, 9 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]-2-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).