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

C27H28FN7O3 — CID 135307786

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 135307786) 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]-4-[[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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 135307786
• 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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1
• InChI: InChI=1S/C27H28FN7O3/c1-27(2,37)25(28)14-32-26(36)21-13-31-23(24-4-3-19-7-17(10-29)11-33-35(19)24)9-22(21)34-18-5-16(6-18)8-20-12-30-15-38-20/h3-4,7,9,11-13,15-16,18,25,37H,5-6,8,14H2,1-2H3,(H,31,34)(H,32,36)/t16?,18?,25-/m1/s1
• InChIKey: XXZBEDLKPTUOEL-SZXMBJESSA-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]-4-[[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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 135307786) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[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]-4-[[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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.

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

The InChIKey is XXZBEDLKPTUOEL-SZXMBJESSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-27(2,37)25(28)14-32-26(36)21-13-31-23(24-4-3-19-7-17(10-29)11-33-35(19)24)9-22(21)34-18-5-16(6-18)8-20-12-30-15-38-20/h3-4,7,9,11-13,15-16,18,25,37H,5-6,8,14H2,1-2H3,(H,31,34)(H,32,36)/t16?,18?,25-/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-[[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]-4-[[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]-4-[[3-(1,3-oxazol-5-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).