tris(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);methane

C82H88F3N21O9 — CID 159290784

About tris(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);methane

tris(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);methane (PubChem CID 159290784) has the molecular formula C82H88F3N21O9 and a molecular weight of 1568.74 g/mol. Its IUPAC name is tris(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);methane.

Molecular Properties

• Compound Name: tris(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);methane
• PubChem CID: 159290784
• Molecular Formula: C82H88F3N21O9
• Molecular Weight: 1568.74 g/mol
• Exact Mass: 1567.70
• IUPAC Name: tris(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);methane
• SMILES: C.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1
• InChI: InChI=1S/3C27H28FN7O3.CH4/c3*1-27(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*3-4,7,9,11-13,15-16,18,25,37H,5-6,8,14H2,1-2H3,(H,31,34)(H,32,36);1H4/t3*16?,18?,25-;/m111./s1
• InChIKey: LABZFPZCPNGPKC-CBILAYNKSA-N
• XLogP: 11.22
• TPSA: 424.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.74
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tris(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);methane?

The IUPAC name of tris(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);methane (CID 159290784) is tris(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);methane.

What is the SMILES notation for tris(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);methane?

The canonical SMILES for tris(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);methane is C.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cc2cnco2)C1.

What is the InChIKey of tris(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);methane?

The InChIKey is LABZFPZCPNGPKC-CBILAYNKSA-N. The full InChI is InChI=1S/3C27H28FN7O3.CH4/c3*1-27(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*3-4,7,9,11-13,15-16,18,25,37H,5-6,8,14H2,1-2H3,(H,31,34)(H,32,36);1H4/t3*16?,18?,25-;/m111./s1.

What are the key properties of tris(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);methane?

tris(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);methane has a molecular weight of 1568.74 g/mol, XLogP of 11.22, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris(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);methane is sourced from PubChem (CID 159290784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).