2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

C24H16F3N5O3 — CID 169123608

IUPAC2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccccc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1O
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)14-5-7-15(8-6-14)29-23-28-12-11-19(30-23)17-3-1-2-4-20(17)32-31-16-9-10-18(22(34)35)21(33)13-16/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+
InChIKeySQJUQPMNMKFJQO-QNEJGDQOSA-N
MW479.42 g/mol
LogP6.73
Rot. Bonds6

About 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (PubChem CID 169123608) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
PubChem CID169123608
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccccc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1O
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)14-5-7-15(8-6-14)29-23-28-12-11-19(30-23)17-3-1-2-4-20(17)32-31-16-9-10-18(22(34)35)21(33)13-16/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+
InChIKeySQJUQPMNMKFJQO-QNEJGDQOSA-N
XLogP6.73
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (CID 169123608) is 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccccc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1O.
What is the InChIKey of 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The InChIKey is SQJUQPMNMKFJQO-QNEJGDQOSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c25-24(26,27)14-5-7-15(8-6-14)29-23-28-12-11-19(30-23)17-3-1-2-4-20(17)32-31-16-9-10-18(22(34)35)21(33)13-16/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+.
What are the key properties of 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid has a molecular weight of 479.42 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 169123608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).