2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid

C27H26FN3O3 — CID 121347633

IUPAC2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cnn(C)c3)c2)c1F
InChIInChI=1S/C27H26FN3O3/c1-17(29)23-7-5-8-24(27(23)28)21-11-18(10-20(12-21)22-14-30-31(2)15-22)16-34-25-9-4-3-6-19(25)13-26(32)33/h3-12,14-15,17H,13,16,29H2,1-2H3,(H,32,33)
InChIKeyHNXBTMAYBXKXNN-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.12
Rot. Bonds8

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347633) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID121347633
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cnn(C)c3)c2)c1F
InChIInChI=1S/C27H26FN3O3/c1-17(29)23-7-5-8-24(27(23)28)21-11-18(10-20(12-21)22-14-30-31(2)15-22)16-34-25-9-4-3-6-19(25)13-26(32)33/h3-12,14-15,17H,13,16,29H2,1-2H3,(H,32,33)
InChIKeyHNXBTMAYBXKXNN-UHFFFAOYSA-N
XLogP5.12
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (CID 121347633) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cnn(C)c3)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is HNXBTMAYBXKXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-17(29)23-7-5-8-24(27(23)28)21-11-18(10-20(12-21)22-14-30-31(2)15-22)16-34-25-9-4-3-6-19(25)13-26(32)33/h3-12,14-15,17H,13,16,29H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).