(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H19BrF3N5O4S2 — CID 175158693

About (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 175158693) has the molecular formula C23H19BrF3N5O4S2 and a molecular weight of 630.47 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 175158693
• Molecular Formula: C23H19BrF3N5O4S2
• Molecular Weight: 630.47 g/mol
• Exact Mass: 629.00
• IUPAC Name: (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OC[C@@H]1O[C@@H](S)[C@@H](OCc2cscn2)[C@](c2cncc(Br)c2)(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O
• InChI: InChI=1S/C23H19BrF3N5O4S2/c24-13-3-12(4-28-5-13)23(32-6-17(30-31-32)11-1-15(25)19(27)16(26)2-11)20(34)18(7-33)36-22(37)21(23)35-8-14-9-38-10-29-14/h1-6,9-10,18,20-22,33-34,37H,7-8H2/t18-,20+,21+,22-,23+/m0/s1
• InChIKey: MPQQFIMCWPPKCI-PBZQEHOFSA-N
• XLogP: 3.31
• TPSA: 115.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 175158693) is (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OC[C@@H]1O[C@@H](S)[C@@H](OCc2cscn2)[C@](c2cncc(Br)c2)(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is MPQQFIMCWPPKCI-PBZQEHOFSA-N. The full InChI is InChI=1S/C23H19BrF3N5O4S2/c24-13-3-12(4-28-5-13)23(32-6-17(30-31-32)11-1-15(25)19(27)16(26)2-11)20(34)18(7-33)36-22(37)21(23)35-8-14-9-38-10-29-14/h1-6,9-10,18,20-22,33-34,37H,7-8H2/t18-,20+,21+,22-,23+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 630.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 175158693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).