2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C24H16ClF3N4O6S — CID 135434238

About 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434238) has the molecular formula C24H16ClF3N4O6S and a molecular weight of 580.93 g/mol. Its IUPAC name is 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
• PubChem CID: 135434238
• Molecular Formula: C24H16ClF3N4O6S
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.04
• IUPAC Name: 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
• SMILES: O=C(O)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)[nH]c(=O)c1O
• InChI: InChI=1S/C24H16ClF3N4O6S/c25-16-10-13(24(26,27)28)11-29-18(16)9-12-5-7-14(8-6-12)39(37,38)32-17-4-2-1-3-15(17)21-30-19(23(35)36)20(33)22(34)31-21/h1-8,10-11,32-33H,9H2,(H,35,36)(H,30,31,34)
• InChIKey: PPJXTTJFYUQZQY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?

The IUPAC name of 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434238) is 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)[nH]c(=O)c1O.

What is the InChIKey of 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?

The InChIKey is PPJXTTJFYUQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O6S/c25-16-10-13(24(26,27)28)11-29-18(16)9-12-5-7-14(8-6-12)39(37,38)32-17-4-2-1-3-15(17)21-30-19(23(35)36)20(33)22(34)31-21/h1-8,10-11,32-33H,9H2,(H,35,36)(H,30,31,34).

What are the key properties of 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?

2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 580.93 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).