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

C28H34F2N6O+2 — CID 86580108

IUPAC(2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C28H32F2N6O/c1-19(28(37,16-36-18-31-17-32-36)23-10-9-22(29)13-24(23)30)34-11-12-35-14-25(33-26(35)15-34)20-5-7-21(8-6-20)27(2,3)4/h5-10,13-14,17-19,37H,11-12,15-16H2,1-4H3/p+2/t19-,28-/m1/s1
InChIKeyAZVWADIUXWDIEO-WHLCRQNOSA-P
MW508.62 g/mol
LogP3.35
Rot. Bonds6

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

(2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86580108) has the molecular formula C28H34F2N6O+2 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
PubChem CID86580108
Molecular FormulaC28H34F2N6O+2
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name(2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C28H32F2N6O/c1-19(28(37,16-36-18-31-17-32-36)23-10-9-22(29)13-24(23)30)34-11-12-35-14-25(33-26(35)15-34)20-5-7-21(8-6-20)27(2,3)4/h5-10,13-14,17-19,37H,11-12,15-16H2,1-4H3/p+2/t19-,28-/m1/s1
InChIKeyAZVWADIUXWDIEO-WHLCRQNOSA-P
XLogP3.35
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.35
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)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86580108) is (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is C[C@@H](N1CC[n+]2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The InChIKey is AZVWADIUXWDIEO-WHLCRQNOSA-P. The full InChI is InChI=1S/C28H32F2N6O/c1-19(28(37,16-36-18-31-17-32-36)23-10-9-22(29)13-24(23)30)34-11-12-35-14-25(33-26(35)15-34)20-5-7-21(8-6-20)27(2,3)4/h5-10,13-14,17-19,37H,11-12,15-16H2,1-4H3/p+2/t19-,28-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
(2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 508.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(4-tert-butylphenyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86580108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).