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

C19H21F5N6O+2 — CID 86578863

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(C(F)(F)F)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F5N6O/c1-12(28-4-5-29-7-16(19(22,23)24)27-17(29)8-28)18(31,9-30-11-25-10-26-30)14-3-2-13(20)6-15(14)21/h2-3,6-7,10-12,31H,4-5,8-9H2,1H3/p+2/t12-,18-/m1/s1
InChIKeyBKQMJAQDNXATDF-KZULUSFZSA-P
MW444.41 g/mol
LogP1.40
Rot. Bonds5

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

(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol (PubChem CID 86578863) has the molecular formula C19H21F5N6O+2 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
PubChem CID86578863
Molecular FormulaC19H21F5N6O+2
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(C(F)(F)F)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F5N6O/c1-12(28-4-5-29-7-16(19(22,23)24)27-17(29)8-28)18(31,9-30-11-25-10-26-30)14-3-2-13(20)6-15(14)21/h2-3,6-7,10-12,31H,4-5,8-9H2,1H3/p+2/t12-,18-/m1/s1
InChIKeyBKQMJAQDNXATDF-KZULUSFZSA-P
XLogP1.40
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.40
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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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86579895
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580049
(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580048
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580211
(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol
CID 139520120
3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123260400
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123987034
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol (CID 86578863) is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol is C[C@@H](N1CC[n+]2cc(C(F)(F)F)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The InChIKey is BKQMJAQDNXATDF-KZULUSFZSA-P. The full InChI is InChI=1S/C19H19F5N6O/c1-12(28-4-5-29-7-16(19(22,23)24)27-17(29)8-28)18(31,9-30-11-25-10-26-30)14-3-2-13(20)6-15(14)21/h2-3,6-7,10-12,31H,4-5,8-9H2,1H3/p+2/t12-,18-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol has a molecular weight of 444.41 g/mol, XLogP of 1.40, 5 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)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol is sourced from PubChem (CID 86578863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).