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

C24H25F3N6O+2 — CID 86580128

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F3N6O/c1-16(24(34,13-33-15-28-14-29-33)20-7-6-19(26)10-21(20)27)31-8-9-32-11-22(30-23(32)12-31)17-2-4-18(25)5-3-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1
InChIKeyGMAYECNKBMXRFV-VOIUYBSRSA-P
MW470.50 g/mol
LogP2.19
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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-fluorophenyl)-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 86580128) has the molecular formula C24H25F3N6O+2 and a molecular weight of 470.50 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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-fluorophenyl)-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 CID86580128
Molecular FormulaC24H25F3N6O+2
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F3N6O/c1-16(24(34,13-33-15-28-14-29-33)20-7-6-19(26)10-21(20)27)31-8-9-32-11-22(30-23(32)12-31)17-2-4-18(25)5-3-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1
InChIKeyGMAYECNKBMXRFV-VOIUYBSRSA-P
XLogP2.19
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.19
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-(4-fluorophenyl)-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-fluorophenyl)-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 86580128) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)cc3)[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-(4-fluorophenyl)-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 GMAYECNKBMXRFV-VOIUYBSRSA-P. The full InChI is InChI=1S/C24H23F3N6O/c1-16(24(34,13-33-15-28-14-29-33)20-7-6-19(26)10-21(20)27)31-8-9-32-11-22(30-23(32)12-31)17-2-4-18(25)5-3-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)-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-fluorophenyl)-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 470.50 g/mol, XLogP of 2.19, 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-fluorophenyl)-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 86580128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).