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

C20H18F3N5O5S — CID 145129084

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

5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide (PubChem CID 145129084) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide
• PubChem CID: 145129084
• Molecular Formula: C20H18F3N5O5S
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.10
• IUPAC Name: 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide
• SMILES: NC(=O)c1ccc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cn1
• InChI: InChI=1S/C20H18F3N5O5S/c21-10-3-8(4-11(22)15(10)23)13-6-28(27-26-13)16-17(30)14(7-29)33-20(18(16)31)34-9-1-2-12(19(24)32)25-5-9/h1-6,14,16-18,20,29-31H,7H2,(H2,24,32)/t14?,16?,17-,18?,20+/m0/s1
• InChIKey: HJGKFPDIVJCQPV-FZDVSPJZSA-N
• XLogP: 0.63
• TPSA: 156.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide (CID 145129084) is 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide is NC(=O)c1ccc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cn1.

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

The InChIKey is HJGKFPDIVJCQPV-FZDVSPJZSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c21-10-3-8(4-11(22)15(10)23)13-6-28(27-26-13)16-17(30)14(7-29)33-20(18(16)31)34-9-1-2-12(19(24)32)25-5-9/h1-6,14,16-18,20,29-31H,7H2,(H2,24,32)/t14?,16?,17-,18?,20+/m0/s1.

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

5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 145129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).