(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

C25H28F2N6O+2 — CID 86580151

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESCc1ccc(-c2c[n+]3c([nH]2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1
InChIInChI=1S/C25H26F2N6O/c1-17-3-5-19(6-4-17)23-12-32-10-9-31(13-24(32)30-23)18(2)25(34,14-33-16-28-15-29-33)21-8-7-20(26)11-22(21)27/h3-8,11-12,15-16,18,34H,9-10,13-14H2,1-2H3/p+2/t18-,25-/m1/s1
InChIKeySJKKPFZUUSNDQW-IQGLISFBSA-P
MW466.54 g/mol
LogP2.36
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86580151) has the molecular formula C25H28F2N6O+2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
PubChem CID86580151
Molecular FormulaC25H28F2N6O+2
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESCc1ccc(-c2c[n+]3c([nH]2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1
InChIInChI=1S/C25H26F2N6O/c1-17-3-5-19(6-4-17)23-12-32-10-9-31(13-24(32)30-23)18(2)25(34,14-33-16-28-15-29-33)21-8-7-20(26)11-22(21)27/h3-8,11-12,15-16,18,34H,9-10,13-14H2,1-2H3/p+2/t18-,25-/m1/s1
InChIKeySJKKPFZUUSNDQW-IQGLISFBSA-P
XLogP2.36
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86580151) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is Cc1ccc(-c2c[n+]3c([nH]2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The InChIKey is SJKKPFZUUSNDQW-IQGLISFBSA-P. The full InChI is InChI=1S/C25H26F2N6O/c1-17-3-5-19(6-4-17)23-12-32-10-9-31(13-24(32)30-23)18(2)25(34,14-33-16-28-15-29-33)21-8-7-20(26)11-22(21)27/h3-8,11-12,15-16,18,34H,9-10,13-14H2,1-2H3/p+2/t18-,25-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 466.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86580151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).