2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid

C23H17BrCl2FN3O6 — CID 58238158

About 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid

2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid (PubChem CID 58238158) has the molecular formula C23H17BrCl2FN3O6 and a molecular weight of 601.21 g/mol. Its IUPAC name is 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 58238158
• Molecular Formula: C23H17BrCl2FN3O6
• Molecular Weight: 601.21 g/mol
• Exact Mass: 598.97
• IUPAC Name: 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)cn(Cc2ccc(Br)cc2F)c1=O
• InChI: InChI=1S/C23H17BrCl2FN3O6/c24-13-3-2-12(17(27)6-13)9-30-10-14(20(33)19(23(30)36)22(35)29-8-18(31)32)21(34)28-7-11-1-4-15(25)16(26)5-11/h1-6,10,33H,7-9H2,(H,28,34)(H,29,35)(H,31,32)
• InChIKey: XOMYIRLGFNAPHZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 137.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid (CID 58238158) is 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)cn(Cc2ccc(Br)cc2F)c1=O.

What is the InChIKey of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid?

The InChIKey is XOMYIRLGFNAPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2FN3O6/c24-13-3-2-12(17(27)6-13)9-30-10-14(20(33)19(23(30)36)22(35)29-8-18(31)32)21(34)28-7-11-1-4-15(25)16(26)5-11/h1-6,10,33H,7-9H2,(H,28,34)(H,29,35)(H,31,32).

What are the key properties of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid?

2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid has a molecular weight of 601.21 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58238158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).