6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid

C18H20N4O3 — CID 146346965

IUPAC6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid
SMILESCC(=O)N[C@H]1CCN(c2ccc(-c3cncc(C(=O)O)n3)cc2C)C1
InChIInChI=1S/C18H20N4O3/c1-11-7-13(15-8-19-9-16(21-15)18(24)25)3-4-17(11)22-6-5-14(10-22)20-12(2)23/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyVHFVTZIQGROFPS-AWEZNQCLSA-N
MW340.38 g/mol
LogP1.87
Rot. Bonds4

About 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid

6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid (PubChem CID 146346965) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid
PubChem CID146346965
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid
SMILESCC(=O)N[C@H]1CCN(c2ccc(-c3cncc(C(=O)O)n3)cc2C)C1
InChIInChI=1S/C18H20N4O3/c1-11-7-13(15-8-19-9-16(21-15)18(24)25)3-4-17(11)22-6-5-14(10-22)20-12(2)23/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyVHFVTZIQGROFPS-AWEZNQCLSA-N
XLogP1.87
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid (CID 146346965) is 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid is CC(=O)N[C@H]1CCN(c2ccc(-c3cncc(C(=O)O)n3)cc2C)C1.
What is the InChIKey of 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid?
The InChIKey is VHFVTZIQGROFPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-7-13(15-8-19-9-16(21-15)18(24)25)3-4-17(11)22-6-5-14(10-22)20-12(2)23/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid?
6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 146346965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).