(5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C20H18BrF3IN5O4 — CID 168949856

About (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949856) has the molecular formula C20H18BrF3IN5O4 and a molecular weight of 656.20 g/mol. Its IUPAC name is (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

• Compound Name: (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
• PubChem CID: 168949856
• Molecular Formula: C20H18BrF3IN5O4
• Molecular Weight: 656.20 g/mol
• Exact Mass: 654.95
• IUPAC Name: (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
• SMILES: Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(I)cn3)C2O)n(-c2cc(Br)ccc2C(F)(F)F)n1
• InChI: InChI=1S/C20H18BrF3IN5O4/c1-8-27-19(30(28-8)12-4-9(21)2-3-11(12)20(22,23)24)18-15(32)14(29-6-10(25)5-26-29)17-16(34-18)13(31)7-33-17/h2-6,13-18,31-32H,7H2,1H3/t13?,14?,15?,16?,17-,18-/m1/s1
• InChIKey: JDCSTKNYINMBNY-HMMHJWGRSA-N
• XLogP: 2.96
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.20
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?

The IUPAC name of (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949856) is (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

What is the SMILES notation for (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?

The canonical SMILES for (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(I)cn3)C2O)n(-c2cc(Br)ccc2C(F)(F)F)n1.

What is the InChIKey of (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?

The InChIKey is JDCSTKNYINMBNY-HMMHJWGRSA-N. The full InChI is InChI=1S/C20H18BrF3IN5O4/c1-8-27-19(30(28-8)12-4-9(21)2-3-11(12)20(22,23)24)18-15(32)14(29-6-10(25)5-26-29)17-16(34-18)13(31)7-33-17/h2-6,13-18,31-32H,7H2,1H3/t13?,14?,15?,16?,17-,18-/m1/s1.

What are the key properties of (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?

(5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 656.20 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(4-iodopyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 168949856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).