3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid

C17H18N4O4 — CID 166247730

IUPAC3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C17H18N4O4/c1-25-17(16(23)24)5-8-21(11-17)15(22)12-3-2-4-13(9-12)20-14-10-18-6-7-19-14/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,19,20)(H,23,24)
InChIKeyWSHWFXFAHFSIOX-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.54
Rot. Bonds5

About 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid

3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 166247730) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID166247730
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C17H18N4O4/c1-25-17(16(23)24)5-8-21(11-17)15(22)12-3-2-4-13(9-12)20-14-10-18-6-7-19-14/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,19,20)(H,23,24)
InChIKeyWSHWFXFAHFSIOX-UHFFFAOYSA-N
XLogP1.54
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124684724
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124690900
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902
3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 124700883
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
N-(2-phenoxyethyl)-3-(pyrazin-2-ylamino)benzamide
CID 117092864
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
N-benzyl-3-(pyrazin-2-ylamino)benzamide
CID 117091377
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 120809661
1-(3-fluoro-2-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556548
1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556545

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid (CID 166247730) is 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid is COC1(C(=O)O)CCN(C(=O)c2cccc(Nc3cnccn3)c2)C1.
What is the InChIKey of 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WSHWFXFAHFSIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-17(16(23)24)5-8-21(11-17)15(22)12-3-2-4-13(9-12)20-14-10-18-6-7-19-14/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166247730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).