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

C24H21BrClF3N6O4 — CID 138516437

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(difluoromethyl)phenyl]-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)ccc2C(F)F)n1
InChIInChI=1S/C24H21BrClF3N6O4/c1-10-30-24(35(32-10)17-7-12(26)3-4-13(17)23(28)29)22-21(38)19(20(37)18(9-36)39-22)34-8-16(31-33-34)11-2-5-14(25)15(27)6-11/h2-8,18-23,36-38H,9H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyLZCRGEAZOOASHT-CDJZJNNCSA-N
MW629.82 g/mol
LogP3.72
Rot. Bonds6

About (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516437) has the molecular formula C24H21BrClF3N6O4 and a molecular weight of 629.82 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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID138516437
Molecular FormulaC24H21BrClF3N6O4
Molecular Weight629.82 g/mol
Exact Mass628.04
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(difluoromethyl)phenyl]-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)ccc2C(F)F)n1
InChIInChI=1S/C24H21BrClF3N6O4/c1-10-30-24(35(32-10)17-7-12(26)3-4-13(17)23(28)29)22-21(38)19(20(37)18(9-36)39-22)34-8-16(31-33-34)11-2-5-14(25)15(27)6-11/h2-8,18-23,36-38H,9H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyLZCRGEAZOOASHT-CDJZJNNCSA-N
XLogP3.72
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 53.72
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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516437) is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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)ccc2C(F)F)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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is LZCRGEAZOOASHT-CDJZJNNCSA-N. The full InChI is InChI=1S/C24H21BrClF3N6O4/c1-10-30-24(35(32-10)17-7-12(26)3-4-13(17)23(28)29)22-21(38)19(20(37)18(9-36)39-22)34-8-16(31-33-34)11-2-5-14(25)15(27)6-11/h2-8,18-23,36-38H,9H2,1H3/t18-,19+,20+,21-,22-/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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 629.82 g/mol, XLogP of 3.72, 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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).