2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

C21H24FN3O5 — CID 90401834

IUPAC2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCC(COC(=O)N(c2cccc(F)c2)c2cnccn2)C1
InChIInChI=1S/C21H24FN3O5/c22-17-5-2-6-18(10-17)25(19-11-23-7-8-24-19)21(28)30-13-16-4-1-3-15(9-16)12-29-14-20(26)27/h2,5-8,10-11,15-16H,1,3-4,9,12-14H2,(H,26,27)
InChIKeyBFGJUAUMCKBZRY-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.80
Rot. Bonds8

About 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (PubChem CID 90401834) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
PubChem CID90401834
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCC(COC(=O)N(c2cccc(F)c2)c2cnccn2)C1
InChIInChI=1S/C21H24FN3O5/c22-17-5-2-6-18(10-17)25(19-11-23-7-8-24-19)21(28)30-13-16-4-1-3-15(9-16)12-29-14-20(26)27/h2,5-8,10-11,15-16H,1,3-4,9,12-14H2,(H,26,27)
InChIKeyBFGJUAUMCKBZRY-UHFFFAOYSA-N
XLogP3.80
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (CID 90401834) is 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCCC(COC(=O)N(c2cccc(F)c2)c2cnccn2)C1.
What is the InChIKey of 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is BFGJUAUMCKBZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c22-17-5-2-6-18(10-17)25(19-11-23-7-8-24-19)21(28)30-13-16-4-1-3-15(9-16)12-29-14-20(26)27/h2,5-8,10-11,15-16H,1,3-4,9,12-14H2,(H,26,27).
What are the key properties of 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3-fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 90401834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).