2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid

C21H23N5O3 — CID 124991035

IUPAC2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@H](c2cncc(-c3ncc[nH]3)n2)C1
InChIInChI=1S/C21H23N5O3/c27-20(28)14-29-19-6-2-1-4-16(19)13-26-9-3-5-15(12-26)17-10-22-11-18(25-17)21-23-7-8-24-21/h1-2,4,6-8,10-11,15H,3,5,9,12-14H2,(H,23,24)(H,27,28)/t15-/m0/s1
InChIKeyPGCWTFFTUVRRQY-HNNXBMFYSA-N
MW393.45 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 124991035) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID124991035
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@H](c2cncc(-c3ncc[nH]3)n2)C1
InChIInChI=1S/C21H23N5O3/c27-20(28)14-29-19-6-2-1-4-16(19)13-26-9-3-5-15(12-26)17-10-22-11-18(25-17)21-23-7-8-24-21/h1-2,4,6-8,10-11,15H,3,5,9,12-14H2,(H,23,24)(H,27,28)/t15-/m0/s1
InChIKeyPGCWTFFTUVRRQY-HNNXBMFYSA-N
XLogP2.71
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

[(3R)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 125023182
2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 125010991
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124965499
2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125017599
2-[2-[[(2S)-2-pyrazin-2-ylmorpholin-4-yl]methyl]phenoxy]acetic acid
CID 124941248
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[(3R)-3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125003897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid (CID 124991035) is 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1CCC[C@H](c2cncc(-c3ncc[nH]3)n2)C1.
What is the InChIKey of 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is PGCWTFFTUVRRQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-20(28)14-29-19-6-2-1-4-16(19)13-26-9-3-5-15(12-26)17-10-22-11-18(25-17)21-23-7-8-24-21/h1-2,4,6-8,10-11,15H,3,5,9,12-14H2,(H,23,24)(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 393.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124991035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).