5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid

C18H22N4O2 — CID 125011214

IUPAC5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)N1CC[C@@H](Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1
InChIInChI=1S/C18H22N4O2/c1-12(2)22-4-3-13(11-22)5-16-9-20-10-17(21-16)14-6-15(18(23)24)8-19-7-14/h6-10,12-13H,3-5,11H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyVOOSEPHWGLXYOO-ZDUSSCGKSA-N
MW326.40 g/mol
LogP2.51
Rot. Bonds5

About 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid

5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (PubChem CID 125011214) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
PubChem CID125011214
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)N1CC[C@@H](Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1
InChIInChI=1S/C18H22N4O2/c1-12(2)22-4-3-13(11-22)5-16-9-20-10-17(21-16)14-6-15(18(23)24)8-19-7-14/h6-10,12-13H,3-5,11H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyVOOSEPHWGLXYOO-ZDUSSCGKSA-N
XLogP2.51
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (CID 125011214) is 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is CC(C)N1CC[C@@H](Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1.
What is the InChIKey of 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is VOOSEPHWGLXYOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(2)22-4-3-13(11-22)5-16-9-20-10-17(21-16)14-6-15(18(23)24)8-19-7-14/h6-10,12-13H,3-5,11H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 125011214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).