tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C28H34FN5O4 — CID 139401993

IUPACtert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C28H34FN5O4/c1-27(2,3)38-26(35)19-37-20-28(29)12-15-33(16-13-28)24-17-30-18-25(32-24)34(23-7-5-6-14-31-23)21-8-10-22(36-4)11-9-21/h5-11,14,17-18H,12-13,15-16,19-20H2,1-4H3
InChIKeySCZGPXXTRFPDPR-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139401993) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139401993
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Nametert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C28H34FN5O4/c1-27(2,3)38-26(35)19-37-20-28(29)12-15-33(16-13-28)24-17-30-18-25(32-24)34(23-7-5-6-14-31-23)21-8-10-22(36-4)11-9-21/h5-11,14,17-18H,12-13,15-16,19-20H2,1-4H3
InChIKeySCZGPXXTRFPDPR-UHFFFAOYSA-N
XLogP5.02
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.02
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-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139401993) is tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is COc1ccc(N(c2ccccn2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is SCZGPXXTRFPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-27(2,3)38-26(35)19-37-20-28(29)12-15-33(16-13-28)24-17-30-18-25(32-24)34(23-7-5-6-14-31-23)21-8-10-22(36-4)11-9-21/h5-11,14,17-18H,12-13,15-16,19-20H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 523.61 g/mol, XLogP of 5.02, 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-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).