ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C26H29FN4O3 — CID 139401962

IUPACethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCCOC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H29FN4O3/c1-2-34-25(32)19-33-20-26(27)13-15-30(16-14-26)23-17-28-18-24(29-23)31(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18H,2,13-16,19-20H2,1H3
InChIKeyXGVIGHHMYYUNEE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.83
Rot. Bonds9

About ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139401962) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139401962
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nameethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCCOC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H29FN4O3/c1-2-34-25(32)19-33-20-26(27)13-15-30(16-14-26)23-17-28-18-24(29-23)31(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18H,2,13-16,19-20H2,1H3
InChIKeyXGVIGHHMYYUNEE-UHFFFAOYSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
Sodium 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetate
CID 44437035
Sodium 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetate
CID 44437081
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
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-[[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 ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139401962) is ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is CCOC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is XGVIGHHMYYUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-2-34-25(32)19-33-20-26(27)13-15-30(16-14-26)23-17-28-18-24(29-23)31(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18H,2,13-16,19-20H2,1H3.
What are the key properties of ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 464.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).