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

C31H31N3O5 — CID 162747278

IUPAC3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C31H31N3O5/c1-4-38-26-10-5-6-11-27(26)39-24-9-7-8-23(17-24)25-19-32-20-28(33-25)34-29(35)16-21-12-14-22(15-13-21)18-31(2,3)30(36)37/h5-15,17,19-20H,4,16,18H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyLOMRHNUDGDQABU-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.17
Rot. Bonds11

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

3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747278) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747278
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C31H31N3O5/c1-4-38-26-10-5-6-11-27(26)39-24-9-7-8-23(17-24)25-19-32-20-28(33-25)34-29(35)16-21-12-14-22(15-13-21)18-31(2,3)30(36)37/h5-15,17,19-20H,4,16,18H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyLOMRHNUDGDQABU-UHFFFAOYSA-N
XLogP6.17
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (CID 162747278) is 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1.
What is the InChIKey of 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is LOMRHNUDGDQABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-4-38-26-10-5-6-11-27(26)39-24-9-7-8-23(17-24)25-19-32-20-28(33-25)34-29(35)16-21-12-14-22(15-13-21)18-31(2,3)30(36)37/h5-15,17,19-20H,4,16,18H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 525.61 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).