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

C23H19BrClF4N7O4 — CID 138516836

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-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)cnc2C(F)(F)F)n1
InChIInChI=1S/C23H19BrClF4N7O4/c1-9-31-22(36(33-9)15-5-11(25)6-30-21(15)23(27,28)29)20-19(39)17(18(38)16(8-37)40-20)35-7-14(32-34-35)10-2-3-12(24)13(26)4-10/h2-7,16-20,37-39H,8H2,1H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyYWUQSEYZKHONLZ-LCWAXJCOSA-N
MW648.80 g/mol
LogP3.20
Rot. Bonds5

About (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516836) has the molecular formula C23H19BrClF4N7O4 and a molecular weight of 648.80 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-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID138516836
Molecular FormulaC23H19BrClF4N7O4
Molecular Weight648.80 g/mol
Exact Mass647.03
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-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)cnc2C(F)(F)F)n1
InChIInChI=1S/C23H19BrClF4N7O4/c1-9-31-22(36(33-9)15-5-11(25)6-30-21(15)23(27,28)29)20-19(39)17(18(38)16(8-37)40-20)35-7-14(32-34-35)10-2-3-12(24)13(26)4-10/h2-7,16-20,37-39H,8H2,1H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyYWUQSEYZKHONLZ-LCWAXJCOSA-N
XLogP3.20
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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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-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516836) is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-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)cnc2C(F)(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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is YWUQSEYZKHONLZ-LCWAXJCOSA-N. The full InChI is InChI=1S/C23H19BrClF4N7O4/c1-9-31-22(36(33-9)15-5-11(25)6-30-21(15)23(27,28)29)20-19(39)17(18(38)16(8-37)40-20)35-7-14(32-34-35)10-2-3-12(24)13(26)4-10/h2-7,16-20,37-39H,8H2,1H3/t16-,17+,18+,19-,20-/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-(trifluoromethyl)-3-pyridinyl]-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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 648.80 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).