5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid

C12H6Cl2F2N2O3 — CID 60828597

IUPAC5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(Nc1cc(C(=O)O)c(F)cc1F)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H6Cl2F2N2O3/c13-5-2-9(17-10(5)14)11(19)18-8-1-4(12(20)21)6(15)3-7(8)16/h1-3,17H,(H,18,19)(H,20,21)
InChIKeyPKFIYGIKDWEBKT-UHFFFAOYSA-N
MW335.09 g/mol
LogP3.55
Rot. Bonds3

About 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid

5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid (PubChem CID 60828597) has the molecular formula C12H6Cl2F2N2O3 and a molecular weight of 335.09 g/mol. Its IUPAC name is 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid
PubChem CID60828597
Molecular FormulaC12H6Cl2F2N2O3
Molecular Weight335.09 g/mol
Exact Mass333.97
IUPAC Name5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(Nc1cc(C(=O)O)c(F)cc1F)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H6Cl2F2N2O3/c13-5-2-9(17-10(5)14)11(19)18-8-1-4(12(20)21)6(15)3-7(8)16/h1-3,17H,(H,18,19)(H,20,21)
InChIKeyPKFIYGIKDWEBKT-UHFFFAOYSA-N
XLogP3.55
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.09
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410909
N-(2-bromo-4-fluorophenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 43134338
4,5-dichloro-N-(2-iodophenyl)-1H-pyrrole-2-carboxamide
CID 31301419
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
2,4-difluoro-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65200000
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 60829589
N-(5-bromo-2-methylphenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 43806529
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
4,5-dichloro-N-(3-chloro-4-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787518
5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid
CID 60748340

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid (CID 60828597) is 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid is O=C(Nc1cc(C(=O)O)c(F)cc1F)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is PKFIYGIKDWEBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F2N2O3/c13-5-2-9(17-10(5)14)11(19)18-8-1-4(12(20)21)6(15)3-7(8)16/h1-3,17H,(H,18,19)(H,20,21).
What are the key properties of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid?
5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 335.09 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 60828597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).