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

C26H24FN3O3 — CID 144778228

IUPAC2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2)cn1
InChIInChI=1S/C26H24FN3O3/c1-30-15-22(14-29-30)20-9-17(16-33-24-8-3-2-5-18(24)12-25(31)32)10-21(11-20)23-7-4-6-19(13-28)26(23)27/h2-11,14-15H,12-13,16,28H2,1H3,(H,31,32)
InChIKeyCNKCUBCROLTMFR-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.56
Rot. Bonds8

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

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 144778228) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID144778228
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2)cn1
InChIInChI=1S/C26H24FN3O3/c1-30-15-22(14-29-30)20-9-17(16-33-24-8-3-2-5-18(24)12-25(31)32)10-21(11-20)23-7-4-6-19(13-28)26(23)27/h2-11,14-15H,12-13,16,28H2,1H3,(H,31,32)
InChIKeyCNKCUBCROLTMFR-UHFFFAOYSA-N
XLogP4.56
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.56
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-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (CID 144778228) is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is Cn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2)cn1.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is CNKCUBCROLTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-30-15-22(14-29-30)20-9-17(16-33-24-8-3-2-5-18(24)12-25(31)32)10-21(11-20)23-7-4-6-19(13-28)26(23)27/h2-11,14-15H,12-13,16,28H2,1H3,(H,31,32).
What are the key properties of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 4.56, 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-(aminomethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 144778228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).