tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C28H32F2N4O3 — CID 139401933

IUPACtert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C28H32F2N4O3/c1-28(2,3)37-27(35)19-36-18-20-11-13-33(14-12-20)25-16-31-17-26(32-25)34(21-7-5-4-6-8-21)22-9-10-23(29)24(30)15-22/h4-10,15-17,20H,11-14,18-19H2,1-3H3
InChIKeyYUPJMZNAYXFELL-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.80
Rot. Bonds8

About tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139401933) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139401933
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Nametert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C28H32F2N4O3/c1-28(2,3)37-27(35)19-36-18-20-11-13-33(14-12-20)25-16-31-17-26(32-25)34(21-7-5-4-6-8-21)22-9-10-23(29)24(30)15-22/h4-10,15-17,20H,11-14,18-19H2,1-3H3
InChIKeyYUPJMZNAYXFELL-UHFFFAOYSA-N
XLogP5.80
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-[[(3-Fluorophenyl)-pyrazin-2-ylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44233279
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-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401927
2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401934
tert-butyl 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401960
ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401962
2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401972
tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401986
2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401988
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139401933) is tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is YUPJMZNAYXFELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-28(2,3)37-27(35)19-36-18-20-11-13-33(14-12-20)25-16-31-17-26(32-25)34(21-7-5-4-6-8-21)22-9-10-23(29)24(30)15-22/h4-10,15-17,20H,11-14,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 510.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).