2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid

C19H20FN3O3 — CID 125020327

IUPAC2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
SMILESCC(=O)N1CCC[C@@H](Cc2cncc(-c3cc(F)ccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20FN3O3/c1-12(24)23-6-2-3-13(11-23)7-15-9-21-10-18(22-15)17-8-14(20)4-5-16(17)19(25)26/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyYBXVBAGLUXKORU-ZDUSSCGKSA-N
MW357.39 g/mol
LogP2.78
Rot. Bonds4

About 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid

2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid (PubChem CID 125020327) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
PubChem CID125020327
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
SMILESCC(=O)N1CCC[C@@H](Cc2cncc(-c3cc(F)ccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20FN3O3/c1-12(24)23-6-2-3-13(11-23)7-15-9-21-10-18(22-15)17-8-14(20)4-5-16(17)19(25)26/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyYBXVBAGLUXKORU-ZDUSSCGKSA-N
XLogP2.78
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid (CID 125020327) is 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid is CC(=O)N1CCC[C@@H](Cc2cncc(-c3cc(F)ccc3C(=O)O)n2)C1.
What is the InChIKey of 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid?
The InChIKey is YBXVBAGLUXKORU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-12(24)23-6-2-3-13(11-23)7-15-9-21-10-18(22-15)17-8-14(20)4-5-16(17)19(25)26/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid?
2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyrazin-2-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 125020327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).