1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid

C18H13F2NO2 — CID 130469351

IUPAC1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C18H13F2NO2/c19-14-6-7-16(20)15(9-14)13-8-17(18(22)23)21(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23)
InChIKeyGRGSILYVGQXJHK-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.18
Rot. Bonds4

About 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid

1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid (PubChem CID 130469351) has the molecular formula C18H13F2NO2 and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
PubChem CID130469351
Molecular FormulaC18H13F2NO2
Molecular Weight313.30 g/mol
Exact Mass313.09
IUPAC Name1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C18H13F2NO2/c19-14-6-7-16(20)15(9-14)13-8-17(18(22)23)21(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23)
InChIKeyGRGSILYVGQXJHK-UHFFFAOYSA-N
XLogP4.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic 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

4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine
CID 145101170
N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide
CID 145216336
azane;1-benzyl-2-(cyclohexylmethyl)-4-(2,5-difluorophenyl)pyrrole
CID 175164377
(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethanamine
CID 121428658
3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 137440135
(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139432835
1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine
CID 171621450
1-benzyl-4-(2,5-difluorophenyl)-2-methylimidazole
CID 123736359
(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
CID 175290363
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 177311111
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid (CID 130469351) is 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid?
The InChIKey is GRGSILYVGQXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2/c19-14-6-7-16(20)15(9-14)13-8-17(18(22)23)21(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23).
What are the key properties of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid?
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 130469351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).