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

C20H18F3N5O5S — CID 122468009

IUPAC5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide
SMILESNC(=O)c1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cn1
InChIInChI=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
InChIKeyHJGKFPDIVJCQPV-HUVWXIPXSA-N
MW497.46 g/mol
LogP0.63
Rot. Bonds6

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

5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide (PubChem CID 122468009) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is 5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide
PubChem CID122468009
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide
SMILESNC(=O)c1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cn1
InChIInChI=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
InChIKeyHJGKFPDIVJCQPV-HUVWXIPXSA-N
XLogP0.63
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Selvigaltin
CID 122443488
N-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
CID 122443531
US10774102, Example 44
CID 122467998
US10774102, Example 43
CID 122468002
US10774102, Example 101
CID 122468016
US10774102, Example 100
CID 122468019
US10774102, Example 87
CID 122468049
US10774102, Example 72
CID 122468051
US10774102, Example 69
CID 122468081
US10774102, Example 4
CID 122468114
US10774102, Example 6
CID 122468146
US10774102, Example 21
CID 122468147

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S,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,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide (CID 122468009) is 5-[(2R,4S,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,4S,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,4S,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@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cn1.
What is the InChIKey of 5-[(2R,4S,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-HUVWXIPXSA-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,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carboxamide?
5-[(2R,4S,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,4S,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 122468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).