6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C29H36FN5O3 — CID 54591296

About 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54591296) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• PubChem CID: 54591296
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1F
• InChI: InChI=1S/C29H36FN5O3/c1-17-16-34(21-6-7-22(23(30)12-21)27(36)31-2)8-9-35(17)25-5-3-4-24(32-25)28(37)33-26-19-10-18-11-20(26)15-29(38,13-18)14-19/h3-7,12,17-20,26,38H,8-11,13-16H2,1-2H3,(H,31,36)(H,33,37)/t17-,18?,19?,20?,26?,29?/m1/s1
• InChIKey: QUBFTRMEDQZCSG-QYJBHAJHSA-N
• XLogP: 2.96
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The IUPAC name of 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54591296) is 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The canonical SMILES for 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1F.

What is the InChIKey of 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The InChIKey is QUBFTRMEDQZCSG-QYJBHAJHSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-17-16-34(21-6-7-22(23(30)12-21)27(36)31-2)8-9-35(17)25-5-3-4-24(32-25)28(37)33-26-19-10-18-11-20(26)15-29(38,13-18)14-19/h3-7,12,17-20,26,38H,8-11,13-16H2,1-2H3,(H,31,36)(H,33,37)/t17-,18?,19?,20?,26?,29?/m1/s1.

What are the key properties of 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).