(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

C23H18BrClF5N7O4 — CID 155156835

IUPAC(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
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ncc2C(F)(F)F)n1
InChIInChI=1S/C23H18BrClF5N7O4/c1-8-32-22(37(34-8)13-4-15(25)31-5-10(13)23(28,29)30)21-20(40)18(19(39)14(7-38)41-21)36-6-12(33-35-36)9-2-3-11(24)17(27)16(9)26/h2-6,14,18-21,38-40H,7H2,1H3/t14-,18+,19+,20-,21-/m1/s1
InChIKeyXLQTVLUGFJEROK-NKXUHPISSA-N
MW666.79 g/mol
LogP3.34
Rot. Bonds5

About (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

(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 (PubChem CID 155156835) has the molecular formula C23H18BrClF5N7O4 and a molecular weight of 666.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155156835
Molecular FormulaC23H18BrClF5N7O4
Molecular Weight666.79 g/mol
Exact Mass665.02
IUPAC Name(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
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ncc2C(F)(F)F)n1
InChIInChI=1S/C23H18BrClF5N7O4/c1-8-32-22(37(34-8)13-4-15(25)31-5-10(13)23(28,29)30)21-20(40)18(19(39)14(7-38)41-21)36-6-12(33-35-36)9-2-3-11(24)17(27)16(9)26/h2-6,14,18-21,38-40H,7H2,1H3/t14-,18+,19+,20-,21-/m1/s1
InChIKeyXLQTVLUGFJEROK-NKXUHPISSA-N
XLogP3.34
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ncc2C(F)(F)F)n1.
What is the InChIKey of (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?
The InChIKey is XLQTVLUGFJEROK-NKXUHPISSA-N. The full InChI is InChI=1S/C23H18BrClF5N7O4/c1-8-32-22(37(34-8)13-4-15(25)31-5-10(13)23(28,29)30)21-20(40)18(19(39)14(7-38)41-21)36-6-12(33-35-36)9-2-3-11(24)17(27)16(9)26/h2-6,14,18-21,38-40H,7H2,1H3/t14-,18+,19+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.79 g/mol, XLogP of 3.34, 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-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 is sourced from PubChem (CID 155156835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).