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

C29H28ClN3O3 — CID 155133862

IUPAC2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl)c1ccc(Nc2ncccc2C(=O)O)cc1
InChIInChI=1S/C29H28ClN3O3/c30-24-13-21(29-14-17-10-18(15-29)12-19(11-17)16-29)5-8-25(24)33-27(34)20-3-6-22(7-4-20)32-26-23(28(35)36)2-1-9-31-26/h1-9,13,17-19H,10-12,14-16H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyFFYGGKLEGXTZNV-UHFFFAOYSA-N
MW502.01 g/mol
LogP6.90
Rot. Bonds6

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

2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid (PubChem CID 155133862) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
PubChem CID155133862
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl)c1ccc(Nc2ncccc2C(=O)O)cc1
InChIInChI=1S/C29H28ClN3O3/c30-24-13-21(29-14-17-10-18(15-29)12-19(11-17)16-29)5-8-25(24)33-27(34)20-3-6-22(7-4-20)32-26-23(28(35)36)2-1-9-31-26/h1-9,13,17-19H,10-12,14-16H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyFFYGGKLEGXTZNV-UHFFFAOYSA-N
XLogP6.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155133693
2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155134808
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid
CID 155133800
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
2-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63654258
2-(1-adamantyl)-N-(2,4-dichlorophenyl)pyridine-4-carboxamide
CID 4731536
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049
6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
CID 155134030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid (CID 155133862) is 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl)c1ccc(Nc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is FFYGGKLEGXTZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c30-24-13-21(29-14-17-10-18(15-29)12-19(11-17)16-29)5-8-25(24)33-27(34)20-3-6-22(7-4-20)32-26-23(28(35)36)2-1-9-31-26/h1-9,13,17-19H,10-12,14-16H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid?
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 502.01 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).