2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid

C24H24F2N4O3 — CID 139402095

IUPAC2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24F2N4O3/c25-18-6-8-20(9-7-18)30(19-4-2-1-3-5-19)22-15-27-14-21(28-22)29-12-10-24(26,11-13-29)17-33-16-23(31)32/h1-9,14-15H,10-13,16-17H2,(H,31,32)
InChIKeyCOCWUNVZHZYUGF-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.50
Rot. Bonds8

About 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid

2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid (PubChem CID 139402095) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
PubChem CID139402095
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24F2N4O3/c25-18-6-8-20(9-7-18)30(19-4-2-1-3-5-19)22-15-27-14-21(28-22)29-12-10-24(26,11-13-29)17-33-16-23(31)32/h1-9,14-15H,10-13,16-17H2,(H,31,32)
InChIKeyCOCWUNVZHZYUGF-UHFFFAOYSA-N
XLogP4.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-((5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino)butoxy)acetic acid
CID 9931891
2-[4-[(5,6-Diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid
CID 10222052
2-[4-[(5,6-Diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid
CID 18452649
2-[[4-[[(3-Fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44233279
2-[[4-[[Phenyl(pyrazin-2-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44233523
2-[4-[Benzyl-(5,6-diphenylpyrazin-2-yl)amino]butoxy]acetic acid
CID 44437044
Selexipag Impurity 63
CID 18452607
2-[4-[[5,6-Bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid
CID 18452641
Tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate
CID 69355475
2-[[1-[[(3-Fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 89755922
2-[[3-[[(3-Fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 90401834
2-[[1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401927

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid (CID 139402095) is 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid is O=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The InChIKey is COCWUNVZHZYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c25-18-6-8-20(9-7-18)30(19-4-2-1-3-5-19)22-15-27-14-21(28-22)29-12-10-24(26,11-13-29)17-33-16-23(31)32/h1-9,14-15H,10-13,16-17H2,(H,31,32).
What are the key properties of 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid has a molecular weight of 454.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139402095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).