(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C26H25BrClFN6O4 — CID 138516434

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C2CC2)n1
InChIInChI=1S/C26H25BrClFN6O4/c1-12-30-26(35(32-12)20-9-15(28)5-6-16(20)13-2-3-13)25-24(38)22(23(37)21(11-36)39-25)34-10-19(31-33-34)14-4-7-17(27)18(29)8-14/h4-10,13,21-25,36-38H,2-3,11H2,1H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyUAAOHKWWGSBLJI-ZLOLNMDISA-N
MW619.88 g/mol
LogP3.66
Rot. Bonds6

About (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516434) has the molecular formula C26H25BrClFN6O4 and a molecular weight of 619.88 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID138516434
Molecular FormulaC26H25BrClFN6O4
Molecular Weight619.88 g/mol
Exact Mass618.08
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C2CC2)n1
InChIInChI=1S/C26H25BrClFN6O4/c1-12-30-26(35(32-12)20-9-15(28)5-6-16(20)13-2-3-13)25-24(38)22(23(37)21(11-36)39-25)34-10-19(31-33-34)14-4-7-17(27)18(29)8-14/h4-10,13,21-25,36-38H,2-3,11H2,1H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyUAAOHKWWGSBLJI-ZLOLNMDISA-N
XLogP3.66
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.88
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516434) is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C2CC2)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is UAAOHKWWGSBLJI-ZLOLNMDISA-N. The full InChI is InChI=1S/C26H25BrClFN6O4/c1-12-30-26(35(32-12)20-9-15(28)5-6-16(20)13-2-3-13)25-24(38)22(23(37)21(11-36)39-25)34-10-19(31-33-34)14-4-7-17(27)18(29)8-14/h4-10,13,21-25,36-38H,2-3,11H2,1H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 619.88 g/mol, XLogP of 3.66, 6 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)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).