2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid

C28H28ClN3O2 — CID 155134050

IUPAC2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C28H28ClN3O2/c29-24-12-20(28-14-17-9-18(15-28)11-19(10-17)16-28)6-7-25(24)31-21-3-1-4-22(13-21)32-26-23(27(33)34)5-2-8-30-26/h1-8,12-13,17-19,31H,9-11,14-16H2,(H,30,32)(H,33,34)
InChIKeyNEAFCYPFVVLQPB-UHFFFAOYSA-N
MW474.00 g/mol
LogP7.39
Rot. Bonds6

About 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid

2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid (PubChem CID 155134050) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
PubChem CID155134050
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C28H28ClN3O2/c29-24-12-20(28-14-17-9-18(15-28)11-19(10-17)16-28)6-7-25(24)31-21-3-1-4-22(13-21)32-26-23(27(33)34)5-2-8-30-26/h1-8,12-13,17-19,31H,9-11,14-16H2,(H,30,32)(H,33,34)
InChIKeyNEAFCYPFVVLQPB-UHFFFAOYSA-N
XLogP7.39
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic 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-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid (CID 155134050) is 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid?
The InChIKey is NEAFCYPFVVLQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c29-24-12-20(28-14-17-9-18(15-28)11-19(10-17)16-28)6-7-25(24)31-21-3-1-4-22(13-21)32-26-23(27(33)34)5-2-8-30-26/h1-8,12-13,17-19,31H,9-11,14-16H2,(H,30,32)(H,33,34).
What are the key properties of 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid?
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid has a molecular weight of 474.00 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155134050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).