[2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid

C27H29BrFN3O6 — CID 151118344

About [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid

[2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid (PubChem CID 151118344) has the molecular formula C27H29BrFN3O6 and a molecular weight of 590.45 g/mol. Its IUPAC name is [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid
• PubChem CID: 151118344
• Molecular Formula: C27H29BrFN3O6
• Molecular Weight: 590.45 g/mol
• Exact Mass: 589.12
• IUPAC Name: [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid
• SMILES: Cc1ccc(C(=O)NCC(C)(C)O)cc1-n1c(C)cc(OCc2ccc(F)cc2CNC(=O)O)c(Br)c1=O
• InChI: InChI=1S/C27H29BrFN3O6/c1-15-5-6-17(24(33)31-14-27(3,4)37)11-21(15)32-16(2)9-22(23(28)25(32)34)38-13-18-7-8-20(29)10-19(18)12-30-26(35)36/h5-11,30,37H,12-14H2,1-4H3,(H,31,33)(H,35,36)
• InChIKey: MRQOXXOPKVUOPJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid?

The IUPAC name of [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid (CID 151118344) is [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid.

What is the SMILES notation for [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid?

The canonical SMILES for [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid is Cc1ccc(C(=O)NCC(C)(C)O)cc1-n1c(C)cc(OCc2ccc(F)cc2CNC(=O)O)c(Br)c1=O.

What is the InChIKey of [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid?

The InChIKey is MRQOXXOPKVUOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrFN3O6/c1-15-5-6-17(24(33)31-14-27(3,4)37)11-21(15)32-16(2)9-22(23(28)25(32)34)38-13-18-7-8-20(29)10-19(18)12-30-26(35)36/h5-11,30,37H,12-14H2,1-4H3,(H,31,33)(H,35,36).

What are the key properties of [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid?

[2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid has a molecular weight of 590.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 151118344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).