2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid

C22H23N3O3 — CID 125016959

IUPAC2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nccnc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1
InChIInChI=1S/C22H23N3O3/c1-15-21(24-11-10-23-15)16-5-4-12-25(13-16)14-17-8-9-20(28-17)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyXDYNHJLEWYCFLK-INIZCTEOSA-N
MW377.44 g/mol
LogP4.12
Rot. Bonds5

About 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid

2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 125016959) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID125016959
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nccnc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1
InChIInChI=1S/C22H23N3O3/c1-15-21(24-11-10-23-15)16-5-4-12-25(13-16)14-17-8-9-20(28-17)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyXDYNHJLEWYCFLK-INIZCTEOSA-N
XLogP4.12
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 125016959) is 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid is Cc1nccnc1[C@H]1CCCN(Cc2ccc(-c3ccccc3C(=O)O)o2)C1.
What is the InChIKey of 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is XDYNHJLEWYCFLK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-21(24-11-10-23-15)16-5-4-12-25(13-16)14-17-8-9-20(28-17)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125016959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).