2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid

C24H24F2N4O3 — CID 139401934

IUPAC2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C24H24F2N4O3/c25-20-7-6-19(12-21(20)26)30(18-4-2-1-3-5-18)23-14-27-13-22(28-23)29-10-8-17(9-11-29)15-33-16-24(31)32/h1-7,12-14,17H,8-11,15-16H2,(H,31,32)
InChIKeyJBLPTXWALPLMQS-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.54
Rot. Bonds8

About 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid

2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid (PubChem CID 139401934) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
PubChem CID139401934
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C24H24F2N4O3/c25-20-7-6-19(12-21(20)26)30(18-4-2-1-3-5-18)23-14-27-13-22(28-23)29-10-8-17(9-11-29)15-33-16-24(31)32/h1-7,12-14,17H,8-11,15-16H2,(H,31,32)
InChIKeyJBLPTXWALPLMQS-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid with MolForge

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Related Compounds

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
2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401932

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid (CID 139401934) is 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid is O=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
The InChIKey is JBLPTXWALPLMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c25-20-7-6-19(12-21(20)26)30(18-4-2-1-3-5-18)23-14-27-13-22(28-23)29-10-8-17(9-11-29)15-33-16-24(31)32/h1-7,12-14,17H,8-11,15-16H2,(H,31,32).
What are the key properties of 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid?
2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid has a molecular weight of 454.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139401934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).