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

C30H30N4O5 — CID 162747276

IUPAC3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O5/c1-4-38-25-9-6-14-32-28(25)39-23-8-5-7-22(16-23)24-18-31-19-26(33-24)34-27(35)15-20-10-12-21(13-11-20)17-30(2,3)29(36)37/h5-14,16,18-19H,4,15,17H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyFPZWQXGZWUHMHU-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.56
Rot. Bonds11

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

3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747276) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747276
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O5/c1-4-38-25-9-6-14-32-28(25)39-23-8-5-7-22(16-23)24-18-31-19-26(33-24)34-27(35)15-20-10-12-21(13-11-20)17-30(2,3)29(36)37/h5-14,16,18-19H,4,15,17H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyFPZWQXGZWUHMHU-UHFFFAOYSA-N
XLogP5.56
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-[(5R)-4-(2-{3-[(6-methylpyridin-3-yl)oxy]phenyl}acetyl)-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
CID 72944991
(S)-2-amino-3-(4-(5-(3,4-dimethoxybenzylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894504
(3S)-3-Cyclopropyl-3-(3-((5-(2-fluoro-5-methoxyphenyl)-6-morpholinopyrazin-2-yl)methoxy)phenyl)propanoic acid
CID 118645569
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645585
(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645630
US20230322706, Example 6
CID 162747330
US20230322706, Example 14
CID 162747328
US10251893, Cpd 39
CID 46926655
US20230322706, Example 26
CID 162747271
US20230322706, Example 28
CID 162747277
US20230322706, Example 15
CID 162747278
US20230322706, Example 23
CID 162747280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (CID 162747276) is 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)c1.
What is the InChIKey of 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is FPZWQXGZWUHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-4-38-25-9-6-14-32-28(25)39-23-8-5-7-22(16-23)24-18-31-19-26(33-24)34-27(35)15-20-10-12-21(13-11-20)17-30(2,3)29(36)37/h5-14,16,18-19H,4,15,17H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).