4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

C27H34FN3O3 — CID 174471675

IUPAC4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESCC(C)CC(COc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c(CN)c1
InChIInChI=1S/C27H34FN3O3/c1-19(2)13-24(22-9-10-25(28)23(15-22)16-29)18-34-26-14-20(17-31-12-4-11-30-31)7-8-21(26)5-3-6-27(32)33/h4,7-12,14-15,19,24H,3,5-6,13,16-18,29H2,1-2H3,(H,32,33)
InChIKeyOGTVIWFBQPZWRD-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.15
Rot. Bonds13

About 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (PubChem CID 174471675) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
PubChem CID174471675
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESCC(C)CC(COc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c(CN)c1
InChIInChI=1S/C27H34FN3O3/c1-19(2)13-24(22-9-10-25(28)23(15-22)16-29)18-34-26-14-20(17-31-12-4-11-30-31)7-8-21(26)5-3-6-27(32)33/h4,7-12,14-15,19,24H,3,5-6,13,16-18,29H2,1-2H3,(H,32,33)
InChIKeyOGTVIWFBQPZWRD-UHFFFAOYSA-N
XLogP5.15
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (CID 174471675) is 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is CC(C)CC(COc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c(CN)c1.
What is the InChIKey of 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The InChIKey is OGTVIWFBQPZWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-19(2)13-24(22-9-10-25(28)23(15-22)16-29)18-34-26-14-20(17-31-12-4-11-30-31)7-8-21(26)5-3-6-27(32)33/h4,7-12,14-15,19,24H,3,5-6,13,16-18,29H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid has a molecular weight of 467.59 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(aminomethyl)-4-fluorophenyl]-4-methylpentoxy]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 174471675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).