(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C20H21ClFN5O4S — CID 162699936

IUPAC(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(C)c(F)n2)nn1
InChIInChI=1S/C20H21ClFN5O4S/c1-10-3-4-13(24-19(10)22)14-8-27(26-25-14)16-17(29)15(9-28)31-20(18(16)30-2)32-12-5-11(21)6-23-7-12/h3-8,15-18,20,28-29H,9H2,1-2H3/t15?,16-,17-,18?,20+/m0/s1
InChIKeyDQUKSFIWZKUYJC-RPRJUTHTSA-N
MW481.94 g/mol
LogP2.26
Rot. Bonds6

About (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 162699936) has the molecular formula C20H21ClFN5O4S and a molecular weight of 481.94 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID162699936
Molecular FormulaC20H21ClFN5O4S
Molecular Weight481.94 g/mol
Exact Mass481.10
IUPAC Name(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(C)c(F)n2)nn1
InChIInChI=1S/C20H21ClFN5O4S/c1-10-3-4-13(24-19(10)22)14-8-27(26-25-14)16-17(29)15(9-28)31-20(18(16)30-2)32-12-5-11(21)6-23-7-12/h3-8,15-18,20,28-29H,9H2,1-2H3/t15?,16-,17-,18?,20+/m0/s1
InChIKeyDQUKSFIWZKUYJC-RPRJUTHTSA-N
XLogP2.26
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 162699936) is (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(C)c(F)n2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is DQUKSFIWZKUYJC-RPRJUTHTSA-N. The full InChI is InChI=1S/C20H21ClFN5O4S/c1-10-3-4-13(24-19(10)22)14-8-27(26-25-14)16-17(29)15(9-28)31-20(18(16)30-2)32-12-5-11(21)6-23-7-12/h3-8,15-18,20,28-29H,9H2,1-2H3/t15?,16-,17-,18?,20+/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 481.94 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(6-fluoro-5-methyl-2-pyridinyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 162699936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).