methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate

C23H24Cl2N4O4 — CID 69432801

IUPACmethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate
SMILESCCOCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)OC
InChIInChI=1S/C23H24Cl2N4O4/c1-4-33-10-9-26-21-17(23(31)32-3)11-15(12-27-21)14-5-7-16(8-6-14)29-22(30)20-19(25)18(24)13(2)28-20/h5-8,11-12,28H,4,9-10H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyVOXAGHIFHSKYBQ-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.18
Rot. Bonds9

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

methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate (PubChem CID 69432801) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate
PubChem CID69432801
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC Namemethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate
SMILESCCOCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)OC
InChIInChI=1S/C23H24Cl2N4O4/c1-4-33-10-9-26-21-17(23(31)32-3)11-15(12-27-21)14-5-7-16(8-6-14)29-22(30)20-19(25)18(24)13(2)28-20/h5-8,11-12,28H,4,9-10H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyVOXAGHIFHSKYBQ-UHFFFAOYSA-N
XLogP5.18
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
CID 11846380
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]pyridine-3-carboxylic acid
CID 11846213
methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate
CID 68757543
2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid
CID 87802322
methyl 5-chloro-2-(propylamino)pyridine-3-carboxylate
CID 19791897
5-chloro-2-(2-ethoxyethylamino)pyridine-3-carboxylic acid;2-ethoxyethanol
CID 157290725
N-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10275331
ethyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26173698
ethyl 4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoate
CID 71061208
methyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34552152
methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
CID 58818175

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate (CID 69432801) is methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate is CCOCCNc1ncc(-c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate?
The InChIKey is VOXAGHIFHSKYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-4-33-10-9-26-21-17(23(31)32-3)11-15(12-27-21)14-5-7-16(8-6-14)29-22(30)20-19(25)18(24)13(2)28-20/h5-8,11-12,28H,4,9-10H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate?
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate has a molecular weight of 491.38 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 69432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).