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

C24H24F4N6O+2 — CID 86580150

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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(-c3ccc(F)cc3F)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H22F4N6O/c1-15(24(35,12-34-14-29-13-30-34)19-5-3-17(26)9-21(19)28)32-6-7-33-10-22(31-23(33)11-32)18-4-2-16(25)8-20(18)27/h2-5,8-10,13-15,35H,6-7,11-12H2,1H3/p+2/t15-,24-/m1/s1
InChIKeyABYCZBFUFMVKGV-OYLFLEFRSA-P
MW488.49 g/mol
LogP2.33
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 86580150) has the molecular formula C24H24F4N6O+2 and a molecular weight of 488.49 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CID86580150
Molecular FormulaC24H24F4N6O+2
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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(-c3ccc(F)cc3F)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H22F4N6O/c1-15(24(35,12-34-14-29-13-30-34)19-5-3-17(26)9-21(19)28)32-6-7-33-10-22(31-23(33)11-32)18-4-2-16(25)8-20(18)27/h2-5,8-10,13-15,35H,6-7,11-12H2,1H3/p+2/t15-,24-/m1/s1
InChIKeyABYCZBFUFMVKGV-OYLFLEFRSA-P
XLogP2.33
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 86580150) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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(-c3ccc(F)cc3F)[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-(2,4-difluorophenyl)-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 ABYCZBFUFMVKGV-OYLFLEFRSA-P. The full InChI is InChI=1S/C24H22F4N6O/c1-15(24(35,12-34-14-29-13-30-34)19-5-3-17(26)9-21(19)28)32-6-7-33-10-22(31-23(33)11-32)18-4-2-16(25)8-20(18)27/h2-5,8-10,13-15,35H,6-7,11-12H2,1H3/p+2/t15-,24-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 488.49 g/mol, XLogP of 2.33, 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-(2,4-difluorophenyl)-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 86580150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).