4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

C27H32FN7OS — CID 155544576

About 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 155544576) has the molecular formula C27H32FN7OS and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
• PubChem CID: 155544576
• Molecular Formula: C27H32FN7OS
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
• SMILES: Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCN4CCOCC4)CCCC5)n3)cc2F)cn1
• InChI: InChI=1S/C27H32FN7OS/c1-19-16-34(18-29-19)25-8-7-20(15-22(25)28)24-17-37-27(30-24)31-26-21-5-2-3-6-23(21)32-35(26)10-4-9-33-11-13-36-14-12-33/h7-8,15-18H,2-6,9-14H2,1H3,(H,30,31)
• InChIKey: ILCPBJROMSNVGS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 73.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?

The IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (CID 155544576) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCN4CCOCC4)CCCC5)n3)cc2F)cn1.

What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?

The InChIKey is ILCPBJROMSNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7OS/c1-19-16-34(18-29-19)25-8-7-20(15-22(25)28)24-17-37-27(30-24)31-26-21-5-2-3-6-23(21)32-35(26)10-4-9-33-11-13-36-14-12-33/h7-8,15-18H,2-6,9-14H2,1H3,(H,30,31).

What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 521.67 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155544576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).