2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid

C28H23F2N3O5 — CID 162747328

IUPAC2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(C(F)(F)C(=O)O)cc3)n2)c1
InChIInChI=1S/C28H23F2N3O5/c1-2-37-23-8-3-4-9-24(23)38-21-7-5-6-19(15-21)22-16-31-17-25(32-22)33-26(34)14-18-10-12-20(13-11-18)28(29,30)27(35)36/h3-13,15-17H,2,14H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyKGTPFZYQLZIIAQ-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.69
Rot. Bonds10

About 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid

2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 162747328) has the molecular formula C28H23F2N3O5 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid
PubChem CID162747328
Molecular FormulaC28H23F2N3O5
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC Name2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(C(F)(F)C(=O)O)cc3)n2)c1
InChIInChI=1S/C28H23F2N3O5/c1-2-37-23-8-3-4-9-24(23)38-21-7-5-6-19(15-21)22-16-31-17-25(32-22)33-26(34)14-18-10-12-20(13-11-18)28(29,30)27(35)36/h3-13,15-17H,2,14H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyKGTPFZYQLZIIAQ-UHFFFAOYSA-N
XLogP5.69
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid (CID 162747328) is 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid is CCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(C(F)(F)C(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is KGTPFZYQLZIIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O5/c1-2-37-23-8-3-4-9-24(23)38-21-7-5-6-19(15-21)22-16-31-17-25(32-22)33-26(34)14-18-10-12-20(13-11-18)28(29,30)27(35)36/h3-13,15-17H,2,14H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid?
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 519.50 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 162747328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).