6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid

C29H29N3O3 — CID 155134030

IUPAC6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Nc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C29H29N3O3/c33-27(21-4-8-23(9-5-21)30-26-3-1-2-25(32-26)28(34)35)31-24-10-6-22(7-11-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20H,12-17H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyQFTPPRPLTVDNFN-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.24
Rot. Bonds6

About 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid

6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid (PubChem CID 155134030) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
PubChem CID155134030
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Nc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C29H29N3O3/c33-27(21-4-8-23(9-5-21)30-26-3-1-2-25(32-26)28(34)35)31-24-10-6-22(7-11-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20H,12-17H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyQFTPPRPLTVDNFN-UHFFFAOYSA-N
XLogP6.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
CID 155133547
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
CID 155134704
6-(4-acetamidoanilino)pyridine-2-carboxylic acid
CID 62255530
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
N-[4-(1-adamantyl)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 38106623
6-[(4-fluorobenzoyl)amino]pyridine-2-carboxylic acid
CID 63643772
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid (CID 155134030) is 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Nc2cccc(C(=O)O)n2)cc1.
What is the InChIKey of 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid?
The InChIKey is QFTPPRPLTVDNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-27(21-4-8-23(9-5-21)30-26-3-1-2-25(32-26)28(34)35)31-24-10-6-22(7-11-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20H,12-17H2,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid?
6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155134030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).