3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

C20H15BrF3N5O4S — CID 153438775

IUPAC3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br
InChIInChI=1S/C20H15BrF3N5O4S/c21-10-3-9(5-26-13(10)4-25)34-20-19(32)17(18(31)15(7-30)33-20)29-6-14(27-28-29)8-1-11(22)16(24)12(23)2-8/h1-3,5-6,15,17-20,30-32H,7H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyXHRLCGQYVSPPDC-LOVNCYQGSA-N
MW558.34 g/mol
LogP2.16
Rot. Bonds5

About 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 153438775) has the molecular formula C20H15BrF3N5O4S and a molecular weight of 558.34 g/mol. Its IUPAC name is 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
PubChem CID153438775
Molecular FormulaC20H15BrF3N5O4S
Molecular Weight558.34 g/mol
Exact Mass557.00
IUPAC Name3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br
InChIInChI=1S/C20H15BrF3N5O4S/c21-10-3-9(5-26-13(10)4-25)34-20-19(32)17(18(31)15(7-30)33-20)29-6-14(27-28-29)8-1-11(22)16(24)12(23)2-8/h1-3,5-6,15,17-20,30-32H,7H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyXHRLCGQYVSPPDC-LOVNCYQGSA-N
XLogP2.16
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.34
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 153438775) is 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br.
What is the InChIKey of 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is XHRLCGQYVSPPDC-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H15BrF3N5O4S/c21-10-3-9(5-26-13(10)4-25)34-20-19(32)17(18(31)15(7-30)33-20)29-6-14(27-28-29)8-1-11(22)16(24)12(23)2-8/h1-3,5-6,15,17-20,30-32H,7H2/t15?,17-,18-,19?,20+/m0/s1.
What are the key properties of 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?
3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 558.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 153438775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).