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

C23H26F2N8O2+2 — CID 86580019

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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
SMILESCOc1ccncc1-c1nc2[n+]([nH]1)CCN([C@H](C)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F)C2
InChIInChI=1S/C23H24F2N8O2/c1-15(23(34,12-32-14-27-13-28-32)18-4-3-16(24)9-19(18)25)31-7-8-33-21(11-31)29-22(30-33)17-10-26-6-5-20(17)35-2/h3-6,9-10,13-15,34H,7-8,11-12H2,1-2H3/p+2/t15-,23-/m1/s1
InChIKeyXJJFHHZMCOGMSH-IQMFZBJNSA-P
MW484.51 g/mol
LogP0.85
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 (PubChem CID 86580019) has the molecular formula C23H26F2N8O2+2 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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
PubChem CID86580019
Molecular FormulaC23H26F2N8O2+2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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
SMILESCOc1ccncc1-c1nc2[n+]([nH]1)CCN([C@H](C)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F)C2
InChIInChI=1S/C23H24F2N8O2/c1-15(23(34,12-32-14-27-13-28-32)18-4-3-16(24)9-19(18)25)31-7-8-33-21(11-31)29-22(30-33)17-10-26-6-5-20(17)35-2/h3-6,9-10,13-15,34H,7-8,11-12H2,1-2H3/p+2/t15-,23-/m1/s1
InChIKeyXJJFHHZMCOGMSH-IQMFZBJNSA-P
XLogP0.85
TPSA110.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 86580019) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 is COc1ccncc1-c1nc2[n+]([nH]1)CCN([C@H](C)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F)C2.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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?
The InChIKey is XJJFHHZMCOGMSH-IQMFZBJNSA-P. The full InChI is InChI=1S/C23H24F2N8O2/c1-15(23(34,12-32-14-27-13-28-32)18-4-3-16(24)9-19(18)25)31-7-8-33-21(11-31)29-22(30-33)17-10-26-6-5-20(17)35-2/h3-6,9-10,13-15,34H,7-8,11-12H2,1-2H3/p+2/t15-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 has a molecular weight of 484.51 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxy-3-pyridinyl)-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 is sourced from PubChem (CID 86580019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).