(2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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

C24H26F2N6O+2 — CID 86580172

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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
SMILESC[C@@H](N1CC[n+]2cc(-c3ccccc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F2N6O/c1-17(24(33,14-32-16-27-15-28-32)20-8-7-19(25)11-21(20)26)30-9-10-31-12-22(29-23(31)13-30)18-5-3-2-4-6-18/h2-8,11-12,15-17,33H,9-10,13-14H2,1H3/p+2/t17-,24-/m1/s1
InChIKeyHRCFHTIERLILCO-MZNJEOGPSA-P
MW452.51 g/mol
LogP2.05
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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-phenyl-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 86580172) has the molecular formula C24H26F2N6O+2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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-phenyl-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 CID86580172
Molecular FormulaC24H26F2N6O+2
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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
SMILESC[C@@H](N1CC[n+]2cc(-c3ccccc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F2N6O/c1-17(24(33,14-32-16-27-15-28-32)20-8-7-19(25)11-21(20)26)30-9-10-31-12-22(29-23(31)13-30)18-5-3-2-4-6-18/h2-8,11-12,15-17,33H,9-10,13-14H2,1H3/p+2/t17-,24-/m1/s1
InChIKeyHRCFHTIERLILCO-MZNJEOGPSA-P
XLogP2.05
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.05
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-phenyl-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

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Related Compounds

CID 118032866
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CID 118032892
CID 118032892
CID 118032934
CID 118032934
CID 171034295
CID 171034295
CID 127028197
CID 127028197
CID 76900049
CID 76900049
CID 485899
CID 485899
CID 57960822
CID 57960822
CID 118032865
CID 118032865
CID 136491595
CID 136491595
CID 136491602
CID 136491602

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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-phenyl-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 86580172) is (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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-phenyl-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-phenyl-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 C[C@@H](N1CC[n+]2cc(-c3ccccc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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 HRCFHTIERLILCO-MZNJEOGPSA-P. The full InChI is InChI=1S/C24H24F2N6O/c1-17(24(33,14-32-16-27-15-28-32)20-8-7-19(25)11-21(20)26)30-9-10-31-12-22(29-23(31)13-30)18-5-3-2-4-6-18/h2-8,11-12,15-17,33H,9-10,13-14H2,1H3/p+2/t17-,24-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-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-phenyl-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 452.51 g/mol, XLogP of 2.05, 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-phenyl-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 86580172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).