(2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

C24H19BrF6N6O4 — CID 175500893

About (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (PubChem CID 175500893) has the molecular formula C24H19BrF6N6O4 and a molecular weight of 649.35 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
• PubChem CID: 175500893
• Molecular Formula: C24H19BrF6N6O4
• Molecular Weight: 649.35 g/mol
• Exact Mass: 648.06
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
• SMILES: Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cc(Br)cnc2C(F)(F)F)n1
• InChI: InChI=1S/C24H19BrF6N6O4/c1-9-34-23(37(35-9)15-4-12(25)6-32-22(15)24(29,30)31)21-20(40)18(19(39)16(8-38)41-21)36-7-11(5-33-36)10-2-13(26)17(28)14(27)3-10/h2-7,16,18-21,38-40H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1
• InChIKey: KCKFEUGMZCPIKL-OBJCFNGXSA-N
• XLogP: 3.43
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.35
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (CID 175500893) is (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cc(Br)cnc2C(F)(F)F)n1.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?

The InChIKey is KCKFEUGMZCPIKL-OBJCFNGXSA-N. The full InChI is InChI=1S/C24H19BrF6N6O4/c1-9-34-23(37(35-9)15-4-12(25)6-32-22(15)24(29,30)31)21-20(40)18(19(39)16(8-38)41-21)36-7-11(5-33-36)10-2-13(26)17(28)14(27)3-10/h2-7,16,18-21,38-40H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?

(2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol has a molecular weight of 649.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 175500893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).