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

C24H27FN2O3 — CID 20891661

IUPAC4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2ccccc2F)c1C
InChIInChI=1S/C24H27FN2O3/c1-4-30-22-12-8-6-9-18(22)13-26-14-20-16(2)27(17(3)23(20)24(28)29)15-19-10-5-7-11-21(19)25/h5-12,26H,4,13-15H2,1-3H3,(H,28,29)
InChIKeySGVXRMYUWZJLNE-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.68
Rot. Bonds9

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

4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891661) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891661
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2ccccc2F)c1C
InChIInChI=1S/C24H27FN2O3/c1-4-30-22-12-8-6-9-18(22)13-26-14-20-16(2)27(17(3)23(20)24(28)29)15-19-10-5-7-11-21(19)25/h5-12,26H,4,13-15H2,1-3H3,(H,28,29)
InChIKeySGVXRMYUWZJLNE-UHFFFAOYSA-N
XLogP4.68
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891661) is 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCOc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2ccccc2F)c1C.
What is the InChIKey of 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is SGVXRMYUWZJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-4-30-22-12-8-6-9-18(22)13-26-14-20-16(2)27(17(3)23(20)24(28)29)15-19-10-5-7-11-21(19)25/h5-12,26H,4,13-15H2,1-3H3,(H,28,29).
What are the key properties of 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).