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

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Related Compounds

2-[4-[2-(3,4-Dichlorophenyl)ethyl]anilino]pyridine-3-carboxylic acid
CID 9800379
5-Chloro-2-(2,6-difluoro-4-phenylanilino)pyridine-3-carboxylic acid
CID 24989026
2-[4-(2-Chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carboxylic acid
CID 24989028
Nicotinic acid, 2-(4-biphenylylamino)-
CID 214598
2-[4-[3-(3,4-Dichlorophenyl)propyl]anilino]pyridine-3-carboxylic acid
CID 44571239
2-(2,6-Dichloro-4-pyrimidin-5-ylanilino)benzoic acid
CID 147129937
2-(4-Benzoyl-2-chloroanilino)pyridine-3-carboxylic acid
CID 172457101
2-[4-(2-Aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid
CID 149069964
2-[4-(2-Chlorophenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24988661
5-Chloro-2-[4-(2-chlorophenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24989024
4-(2-(5-Chloro-2-fluorophenyl)-5-isopropylpyrimidin-4-ylamino)pyridine-3-carboxylic acid
CID 60100678
4-[[2-(5-Chloro-2-fluorophenyl)-5-cyclobutylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 60101310

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).