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

C27H24FN3O4 — CID 121379599

IUPAC2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CC(N)=O)c3F)c2)cn1
InChIInChI=1S/C27H24FN3O4/c1-31-15-22(14-30-31)20-9-17(16-35-24-8-3-2-5-18(24)13-26(33)34)10-21(11-20)23-7-4-6-19(27(23)28)12-25(29)32/h2-11,14-15H,12-13,16H2,1H3,(H2,29,32)(H,33,34)
InChIKeyADFPOQIHRRJDPF-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.13
Rot. Bonds9

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

2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121379599) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID121379599
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CC(N)=O)c3F)c2)cn1
InChIInChI=1S/C27H24FN3O4/c1-31-15-22(14-30-31)20-9-17(16-35-24-8-3-2-5-18(24)13-26(33)34)10-21(11-20)23-7-4-6-19(27(23)28)12-25(29)32/h2-11,14-15H,12-13,16H2,1H3,(H2,29,32)(H,33,34)
InChIKeyADFPOQIHRRJDPF-UHFFFAOYSA-N
XLogP4.13
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.13
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-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid (CID 121379599) is 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is Cn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CC(N)=O)c3F)c2)cn1.
What is the InChIKey of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is ADFPOQIHRRJDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-31-15-22(14-30-31)20-9-17(16-35-24-8-3-2-5-18(24)13-26(33)34)10-21(11-20)23-7-4-6-19(27(23)28)12-25(29)32/h2-11,14-15H,12-13,16H2,1H3,(H2,29,32)(H,33,34).
What are the key properties of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121379599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).