5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid

C21H20Cl2N4O4 — CID 11846380

IUPAC5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
SMILESCOCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C21H20Cl2N4O4/c1-11-16(22)17(23)18(26-11)20(28)27-14-5-3-12(4-6-14)13-9-15(21(29)30)19(25-10-13)24-7-8-31-2/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyOVVUMUXXPLBSAE-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.70
Rot. Bonds8

About 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid

5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid (PubChem CID 11846380) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
PubChem CID11846380
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC Name5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
SMILESCOCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C21H20Cl2N4O4/c1-11-16(22)17(23)18(26-11)20(28)27-14-5-3-12(4-6-14)13-9-15(21(29)30)19(25-10-13)24-7-8-31-2/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyOVVUMUXXPLBSAE-UHFFFAOYSA-N
XLogP4.70
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate
CID 69432801
2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid
CID 11846213
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methoxypyridine-3-carboxylate
CID 11845854
2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid
CID 87802322
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
CID 53224663
N-(3,5-dimethylphenyl)-5-(2-methoxyethylamino)pyridine-2-carboxamide
CID 109184098
N-hydroxy-2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxamide
CID 87562790
5-bromo-2-(4-methoxybutylamino)pyridine-3-carboxylic acid
CID 62001365
5-chloro-N-(3-chlorophenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 25176253
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
5-(2-methoxyethylamino)-N-(4-phenoxyphenyl)pyridine-2-carboxamide
CID 109184158
5-amino-2-[3-(2-methoxyethoxy)propylamino]pyridine-3-carboxylic acid
CID 114098601

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid (CID 11846380) is 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid is COCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The InChIKey is OVVUMUXXPLBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c1-11-16(22)17(23)18(26-11)20(28)27-14-5-3-12(4-6-14)13-9-15(21(29)30)19(25-10-13)24-7-8-31-2/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,25)(H,27,28)(H,29,30).
What are the key properties of 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid has a molecular weight of 463.32 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 11846380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).