4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H18FN3O5 — CID 90154516

IUPAC4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(C(=O)O)ccc2F)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O5/c1-12-3-4-13(2)26(12)19-10-14(5-7-17(19)22(30)31)20(27)25-24-11-16-9-15(21(28)29)6-8-18(16)23/h3-11H,1-2H3,(H,25,27)(H,28,29)(H,30,31)/b24-11+
InChIKeyJFRPIQARMXZGHH-BHGWPJFGSA-N
MW423.40 g/mol
LogP3.39
Rot. Bonds6

About 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154516) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154516
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(C(=O)O)ccc2F)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O5/c1-12-3-4-13(2)26(12)19-10-14(5-7-17(19)22(30)31)20(27)25-24-11-16-9-15(21(28)29)6-8-18(16)23/h3-11H,1-2H3,(H,25,27)(H,28,29)(H,30,31)/b24-11+
InChIKeyJFRPIQARMXZGHH-BHGWPJFGSA-N
XLogP3.39
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154663
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6883442
4-{2-[(2,6-Dimethyl-3-quinolinyl)carbonyl]carbohydrazonoyl}benzoic acid
CID 9564833
5-[3-((E)-{[3-(dimethylamino)benzoyl]hydrazono}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]isophthalic acid
CID 16470693
4-[3-[4-(Carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 78320922
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
CID 90117871
4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90118153
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154517
4-[3-(4-Carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154543
5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid
CID 90154666
4-[[(Z)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154667

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154516) is 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(C(=O)O)ccc2F)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is JFRPIQARMXZGHH-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-12-3-4-13(2)26(12)19-10-14(5-7-17(19)22(30)31)20(27)25-24-11-16-9-15(21(28)29)6-8-18(16)23/h3-11H,1-2H3,(H,25,27)(H,28,29)(H,30,31)/b24-11+.
What are the key properties of 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 423.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).