3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid

C21H26FN3O3 — CID 170861249

IUPAC3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1CCC(=O)O
InChIInChI=1S/C21H26FN3O3/c1-15-18(20(26)14-24-11-9-23(2)10-12-24)13-19(25(15)8-7-21(27)28)16-3-5-17(22)6-4-16/h3-6,13H,7-12,14H2,1-2H3,(H,27,28)
InChIKeySUTLDRZOCAUTBA-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.51
Rot. Bonds7

About 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid

3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid (PubChem CID 170861249) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
PubChem CID170861249
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1CCC(=O)O
InChIInChI=1S/C21H26FN3O3/c1-15-18(20(26)14-24-11-9-23(2)10-12-24)13-19(25(15)8-7-21(27)28)16-3-5-17(22)6-4-16/h3-6,13H,7-12,14H2,1-2H3,(H,27,28)
InChIKeySUTLDRZOCAUTBA-UHFFFAOYSA-N
XLogP2.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
CID 170861240
3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid
CID 170895761
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8688221
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
CID 20969490
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(azepan-1-yl)ethanone
CID 3328103
3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861232
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid (CID 170861249) is 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid is Cc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1CCC(=O)O.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The InChIKey is SUTLDRZOCAUTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15-18(20(26)14-24-11-9-23(2)10-12-24)13-19(25(15)8-7-21(27)28)16-3-5-17(22)6-4-16/h3-6,13H,7-12,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 170861249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).