4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C22H25N5O2 — CID 124991175

IUPAC4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2cncc(C[C@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)n2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-10-24-21(25-15)20-12-23-11-19(26-20)9-17-3-2-8-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3,(H,24,25)(H,28,29)/t17-/m1/s1
InChIKeyPHDIHIMKPCTXHF-QGZVFWFLSA-N
MW391.48 g/mol
LogP3.33
Rot. Bonds6

About 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 124991175) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID124991175
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2cncc(C[C@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)n2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-10-24-21(25-15)20-12-23-11-19(26-20)9-17-3-2-8-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3,(H,24,25)(H,28,29)/t17-/m1/s1
InChIKeyPHDIHIMKPCTXHF-QGZVFWFLSA-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-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 125005210
(2-benzyl-4-pyridinyl)-[3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110152249
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-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 125010991
4-methyl-5-[[3-[[6-(5-methyl-1H-imidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 110099476
4-[(1-benzylpiperidin-4-yl)methyl]-6-(5-methyl-1H-imidazol-2-yl)pyrimidine
CID 110099477
2-[(2R)-1-benzylpyrrolidin-2-yl]-6-(5-methyl-1H-imidazol-2-yl)pyrazine
CID 124954433
4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
CID 22116078
5-[[(3R)-3-[[5-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 125018235
4-[[3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 110099860
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 124991175) is 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is Cc1cnc(-c2cncc(C[C@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)n2)[nH]1.
What is the InChIKey of 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PHDIHIMKPCTXHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-10-24-21(25-15)20-12-23-11-19(26-20)9-17-3-2-8-27(14-17)13-16-4-6-18(7-5-16)22(28)29/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3,(H,24,25)(H,28,29)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[(3R)-3-[[6-(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-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 124991175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).