methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate

C25H27FN2O5 — CID 118656353

IUPACmethyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(C(C)C)n2)c1
InChIInChI=1S/C25H27FN2O5/c1-15(2)24-25(20-11-18(31-3)8-9-21(20)26)27-13-17(28-24)14-33-19-7-5-6-16(10-19)22(29)12-23(30)32-4/h5-11,13,15,22,29H,12,14H2,1-4H3/t22-/m1/s1
InChIKeyPDRASPHYOVKHKM-JOCHJYFZSA-N
MW454.50 g/mol
LogP4.59
Rot. Bonds9

About methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate

methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate (PubChem CID 118656353) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate
PubChem CID118656353
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Namemethyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(C(C)C)n2)c1
InChIInChI=1S/C25H27FN2O5/c1-15(2)24-25(20-11-18(31-3)8-9-21(20)26)27-13-17(28-24)14-33-19-7-5-6-16(10-19)22(29)12-23(30)32-4/h5-11,13,15,22,29H,12,14H2,1-4H3/t22-/m1/s1
InChIKeyPDRASPHYOVKHKM-JOCHJYFZSA-N
XLogP4.59
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate?
The IUPAC name of methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate (CID 118656353) is methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate.
What is the SMILES notation for methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate?
The canonical SMILES for methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate is COC(=O)C[C@@H](O)c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(C(C)C)n2)c1.
What is the InChIKey of methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate?
The InChIKey is PDRASPHYOVKHKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-15(2)24-25(20-11-18(31-3)8-9-21(20)26)27-13-17(28-24)14-33-19-7-5-6-16(10-19)22(29)12-23(30)32-4/h5-11,13,15,22,29H,12,14H2,1-4H3/t22-/m1/s1.
What are the key properties of methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate?
methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate has a molecular weight of 454.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoate is sourced from PubChem (CID 118656353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).