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

C26H20BrF6N5O4 — CID 164563134

IUPAC(5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(Br)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20BrF6N5O4/c1-10-35-25(38(36-10)17-6-13(27)2-3-14(17)26(31,32)33)24-21(40)20(23-22(42-24)18(39)9-41-23)37-8-12(7-34-37)11-4-15(28)19(30)16(29)5-11/h2-8,18,20-24,39-40H,9H2,1H3/t18?,20?,21?,22?,23-,24-/m1/s1
InChIKeyLGNSEQSHMLNAIA-GVKJEXLBSA-N
MW660.37 g/mol
LogP4.44
Rot. Bonds4

About (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 164563134) has the molecular formula C26H20BrF6N5O4 and a molecular weight of 660.37 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-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID164563134
Molecular FormulaC26H20BrF6N5O4
Molecular Weight660.37 g/mol
Exact Mass659.06
IUPAC Name(5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(Br)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20BrF6N5O4/c1-10-35-25(38(36-10)17-6-13(27)2-3-14(17)26(31,32)33)24-21(40)20(23-22(42-24)18(39)9-41-23)37-8-12(7-34-37)11-4-15(28)19(30)16(29)5-11/h2-8,18,20-24,39-40H,9H2,1H3/t18?,20?,21?,22?,23-,24-/m1/s1
InChIKeyLGNSEQSHMLNAIA-GVKJEXLBSA-N
XLogP4.44
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 27
CID 138516428
US11267811, Example A61
CID 138516437
US11267811, Example 88
CID 138516857
US11267811, Example A35
CID 138517026
US11267811, Example 71
CID 138577176
(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516655
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516697
6-[2-(3-Bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552520
(2S,3R,4R,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-[2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 155156835

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-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 164563134) is (5S,7aR)-5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-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(-c4cc(F)c(F)c(F)c4)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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is LGNSEQSHMLNAIA-GVKJEXLBSA-N. The full InChI is InChI=1S/C26H20BrF6N5O4/c1-10-35-25(38(36-10)17-6-13(27)2-3-14(17)26(31,32)33)24-21(40)20(23-22(42-24)18(39)9-41-23)37-8-12(7-34-37)11-4-15(28)19(30)16(29)5-11/h2-8,18,20-24,39-40H,9H2,1H3/t18?,20?,21?,22?,23-,24-/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-(3,4,5-trifluorophenyl)pyrazol-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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 660.37 g/mol, XLogP of 4.44, 4 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-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 164563134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).