methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate

C29H35FN4O4 — CID 67468250

About methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate

methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 67468250) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
• PubChem CID: 67468250
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
• SMILES: COC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)C(C)C2)ccc1F
• InChI: InChI=1S/C29H35FN4O4/c1-17-16-33(21-6-7-23(30)22(12-21)28(36)38-2)8-9-34(17)25-5-3-4-24(31-25)27(35)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,32,35)
• InChIKey: KBWMJKWYWCZWNA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?

The IUPAC name of methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate (CID 67468250) is methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate.

What is the SMILES notation for methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?

The canonical SMILES for methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)C(C)C2)ccc1F.

What is the InChIKey of methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?

The InChIKey is KBWMJKWYWCZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-16-33(21-6-7-23(30)22(12-21)28(36)38-2)8-9-34(17)25-5-3-4-24(31-25)27(35)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,32,35).

What are the key properties of methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?

methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 522.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 67468250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).