tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate

C25H28F2N4O3 — CID 139402093

IUPACtert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCN(CCF)c1cncc(N(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C25H28F2N4O3/c1-25(2,3)34-24(32)17-33-18-30(14-13-26)22-15-28-16-23(29-22)31(20-7-5-4-6-8-20)21-11-9-19(27)10-12-21/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyMSUYAASRZABHOH-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.18
Rot. Bonds10

About tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate

tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate (PubChem CID 139402093) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate
PubChem CID139402093
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Nametert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCN(CCF)c1cncc(N(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C25H28F2N4O3/c1-25(2,3)34-24(32)17-33-18-30(14-13-26)22-15-28-16-23(29-22)31(20-7-5-4-6-8-20)21-11-9-19(27)10-12-21/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyMSUYAASRZABHOH-UHFFFAOYSA-N
XLogP5.18
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[(3-Fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44233279
4-(3-Fluorophenyl)-8-pyrazin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740877
2-Ethoxy-1,3-bis(4'-fluorophenyl)pyrazinoimidazoline
CID 68334214
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
tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401933
2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401934
ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401962
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401989
tert-butyl 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401996
2-[[4-fluoro-1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139402095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate (CID 139402093) is tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate is CC(C)(C)OC(=O)COCN(CCF)c1cncc(N(c2ccccc2)c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate?
The InChIKey is MSUYAASRZABHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-25(2,3)34-24(32)17-33-18-30(14-13-26)22-15-28-16-23(29-22)31(20-7-5-4-6-8-20)21-11-9-19(27)10-12-21/h4-12,15-16H,13-14,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate?
tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate has a molecular weight of 470.52 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-fluoroethyl-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]amino]methoxy]acetate is sourced from PubChem (CID 139402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).