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

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

5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 162700063) has the molecular formula C21H18F3N5O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name	5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID	162700063
Molecular Formula	C21H18F3N5O4S
Molecular Weight	493.47 g/mol
Exact Mass	493.10
IUPAC Name	5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile
SMILES	COC1[C@@H](Sc2cncc(C#N)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChI	InChI=1S/C21H18F3N5O4S/c1-32-20-18(29-8-15(27-28-29)11-3-13(22)17(24)14(23)4-11)19(31)16(9-30)33-21(20)34-12-2-10(5-25)6-26-7-12/h2-4,6-8,16,18-21,30-31H,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1
InChIKey	VWEVUTYUAAZSFV-BVPMPBNFSA-N
XLogP	2.06
TPSA	126.31 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile (CID 162700063) is 5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile is COC1[C@@H](Sc2cncc(C#N)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

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

The InChIKey is VWEVUTYUAAZSFV-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H18F3N5O4S/c1-32-20-18(29-8-15(27-28-29)11-3-13(22)17(24)14(23)4-11)19(31)16(9-30)33-21(20)34-12-2-10(5-25)6-26-7-12/h2-4,6-8,16,18-21,30-31H,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1.

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

5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 493.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S,5R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 162700063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).