tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C28H33F2N5O4 — CID 139402205

IUPACtert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1cccc(N(c2ccc(F)cn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C28H33F2N5O4/c1-27(2,3)39-26(36)18-38-19-28(30)10-12-34(13-11-28)24-16-31-17-25(33-24)35(23-9-8-20(29)15-32-23)21-6-5-7-22(14-21)37-4/h5-9,14-17H,10-13,18-19H2,1-4H3
InChIKeyLHECBWZBFBJWOU-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.16
Rot. Bonds9

About tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139402205) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139402205
Molecular FormulaC28H33F2N5O4
Molecular Weight541.60 g/mol
Exact Mass541.25
IUPAC Nametert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1cccc(N(c2ccc(F)cn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C28H33F2N5O4/c1-27(2,3)39-26(36)18-38-19-28(30)10-12-34(13-11-28)24-16-31-17-25(33-24)35(23-9-8-20(29)15-32-23)21-6-5-7-22(14-21)37-4/h5-9,14-17H,10-13,18-19H2,1-4H3
InChIKeyLHECBWZBFBJWOU-UHFFFAOYSA-N
XLogP5.16
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139402205) is tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is COc1cccc(N(c2ccc(F)cn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is LHECBWZBFBJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-27(2,3)39-26(36)18-38-19-28(30)10-12-34(13-11-28)24-16-31-17-25(33-24)35(23-9-8-20(29)15-32-23)21-6-5-7-22(14-21)37-4/h5-9,14-17H,10-13,18-19H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 541.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139402205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).