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

C21H16BrF3N4O4S — CID 175229596

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

5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 175229596) has the molecular formula C21H16BrF3N4O4S and a molecular weight of 557.35 g/mol. Its IUPAC name is 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 175229596
• Molecular Formula: C21H16BrF3N4O4S
• Molecular Weight: 557.35 g/mol
• Exact Mass: 556.00
• IUPAC Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: N#Cc1ncc(Br)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
• InChI: InChI=1S/C21H16BrF3N4O4S/c22-11-3-16(14(4-26)27-6-11)34-21-20(32)18(19(31)15(8-30)33-21)29-7-10(5-28-29)9-1-12(23)17(25)13(24)2-9/h1-3,5-7,15,18-21,30-32H,8H2/t15-,18+,19+,20-,21-/m1/s1
• InChIKey: GQZIRUZNYDTNKJ-YNUHATHGSA-N
• XLogP: 2.77
• TPSA: 124.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.35
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 175229596) is 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

What is the SMILES notation for 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The canonical SMILES for 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(Br)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O.

What is the InChIKey of 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The InChIKey is GQZIRUZNYDTNKJ-YNUHATHGSA-N. The full InChI is InChI=1S/C21H16BrF3N4O4S/c22-11-3-16(14(4-26)27-6-11)34-21-20(32)18(19(31)15(8-30)33-21)29-7-10(5-28-29)9-1-12(23)17(25)13(24)2-9/h1-3,5-7,15,18-21,30-32H,8H2/t15-,18+,19+,20-,21-/m1/s1.

What are the key properties of 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 557.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 175229596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).