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

C23H25FN2O3 — CID 20891426

IUPAC1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C23H25FN2O3/c1-15-20(13-25-12-17-8-10-19(29-3)11-9-17)22(23(27)28)16(2)26(15)14-18-6-4-5-7-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyXZPVAECVURVZAT-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.29
Rot. Bonds8

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

1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891426) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891426
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C23H25FN2O3/c1-15-20(13-25-12-17-8-10-19(29-3)11-9-17)22(23(27)28)16(2)26(15)14-18-6-4-5-7-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyXZPVAECVURVZAT-UHFFFAOYSA-N
XLogP4.29
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891661
1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891425
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957858
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891426) is 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3F)c2C)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is XZPVAECVURVZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-20(13-25-12-17-8-10-19(29-3)11-9-17)22(23(27)28)16(2)26(15)14-18-6-4-5-7-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 4.29, 8 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-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).