4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C22H25N5O2 — CID 125005210

IUPAC4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2nccnc2C[C@@H]2CCCN(Cc3ccc(C(=O)O)cc3)C2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-12-25-21(26-15)20-19(23-8-9-24-20)11-17-3-2-10-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,25,26)(H,28,29)/t17-/m0/s1
InChIKeyTXNANHLSIALEDI-KRWDZBQOSA-N
MW391.48 g/mol
LogP3.33
Rot. Bonds6

About 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 125005210) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID125005210
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2nccnc2C[C@@H]2CCCN(Cc3ccc(C(=O)O)cc3)C2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-12-25-21(26-15)20-19(23-8-9-24-20)11-17-3-2-10-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,25,26)(H,28,29)/t17-/m0/s1
InChIKeyTXNANHLSIALEDI-KRWDZBQOSA-N
XLogP3.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 124991175
3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 110152194
2-[2-ethoxy-4-[[3-[[3-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 110152190
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773
2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(5-methyl-1H-imidazol-2-yl)pyrazine
CID 110110617
4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
CID 22116078
3-[[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl]pyrazin-2-amine
CID 110113118
1-[(3S)-3-[[3-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125023202
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
2-(1-methylimidazol-2-yl)-3-[[(3S)-1-(pyrazin-2-ylmethyl)piperidin-3-yl]methyl]pyrazine
CID 125021370
4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125009289

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 125005210) is 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is Cc1cnc(-c2nccnc2C[C@@H]2CCCN(Cc3ccc(C(=O)O)cc3)C2)[nH]1.
What is the InChIKey of 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is TXNANHLSIALEDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-12-25-21(26-15)20-19(23-8-9-24-20)11-17-3-2-10-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,25,26)(H,28,29)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 391.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 125005210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).