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

C29H35FN4O4 — CID 139401957

IUPACtert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C29H35FN4O4/c1-28(2,3)38-27(35)20-37-21-29(30)14-16-33(17-15-29)25-18-31-19-26(32-25)34(22-8-6-5-7-9-22)23-10-12-24(36-4)13-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3
InChIKeyYZXHBYDJSVRGQN-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.62
Rot. Bonds9

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

tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139401957) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139401957
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Nametert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C29H35FN4O4/c1-28(2,3)38-27(35)20-37-21-29(30)14-16-33(17-15-29)25-18-31-19-26(32-25)34(22-8-6-5-7-9-22)23-10-12-24(36-4)13-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3
InChIKeyYZXHBYDJSVRGQN-UHFFFAOYSA-N
XLogP5.62
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139401957) is tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is COc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is YZXHBYDJSVRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-28(2,3)38-27(35)20-37-21-29(30)14-16-33(17-15-29)25-18-31-19-26(32-25)34(22-8-6-5-7-9-22)23-10-12-24(36-4)13-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 522.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).