1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C20H21FN2O3 — CID 20891425

IUPAC1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccco2)c(C(=O)O)c(C)n1Cc1ccccc1F
InChIInChI=1S/C20H21FN2O3/c1-13-17(11-22-10-16-7-5-9-26-16)19(20(24)25)14(2)23(13)12-15-6-3-4-8-18(15)21/h3-9,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyTYKPGZUPMLLWKN-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.87
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891425) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891425
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccco2)c(C(=O)O)c(C)n1Cc1ccccc1F
InChIInChI=1S/C20H21FN2O3/c1-13-17(11-22-10-16-7-5-9-26-16)19(20(24)25)14(2)23(13)12-15-6-3-4-8-18(15)21/h3-9,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyTYKPGZUPMLLWKN-UHFFFAOYSA-N
XLogP3.87
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891425) is 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCc2ccco2)c(C(=O)O)c(C)n1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is TYKPGZUPMLLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13-17(11-22-10-16-7-5-9-26-16)19(20(24)25)14(2)23(13)12-15-6-3-4-8-18(15)21/h3-9,22H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).