6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile

C27H27FN6O — CID 59560641

About 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile

6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile (PubChem CID 59560641) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile
• PubChem CID: 59560641
• Molecular Formula: C27H27FN6O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile
• SMILES: COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc(N(C)C)c(C#N)c3F)C4)c2c1
• InChI: InChI=1S/C27H27FN6O/c1-33(2)25-9-4-17(27(28)22(25)14-29)15-31-19-5-7-23-18(12-19)16-34(32-23)26-10-11-30-24-8-6-20(35-3)13-21(24)26/h4,6,8-11,13,16,19,31H,5,7,12,15H2,1-3H3
• InChIKey: SCVHZEPVXXEHNP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile?

The IUPAC name of 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile (CID 59560641) is 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile.

What is the SMILES notation for 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile?

The canonical SMILES for 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile is COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc(N(C)C)c(C#N)c3F)C4)c2c1.

What is the InChIKey of 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile?

The InChIKey is SCVHZEPVXXEHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-33(2)25-9-4-17(27(28)22(25)14-29)15-31-19-5-7-23-18(12-19)16-34(32-23)26-10-11-30-24-8-6-20(35-3)13-21(24)26/h4,6,8-11,13,16,19,31H,5,7,12,15H2,1-3H3.

What are the key properties of 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile?

6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile has a molecular weight of 470.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-fluoro-3-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 59560641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).