6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C25H25ClF3N5O4S — CID 166950936

IUPAC6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOC1C(Sc2cc(Cl)cnc2C2=CCNCC2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C25H25ClF3N5O4S/c1-37-24-22(34-10-17(32-33-34)13-6-15(27)20(29)16(28)7-13)23(36)18(11-35)38-25(24)39-19-8-14(26)9-31-21(19)12-2-4-30-5-3-12/h2,6-10,18,22-25,30,35-36H,3-5,11H2,1H3
InChIKeyQPXZBCNKACDBBF-UHFFFAOYSA-N
MW584.02 g/mol
LogP3.21
Rot. Bonds7

About 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 166950936) has the molecular formula C25H25ClF3N5O4S and a molecular weight of 584.02 g/mol. Its IUPAC name is 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID166950936
Molecular FormulaC25H25ClF3N5O4S
Molecular Weight584.02 g/mol
Exact Mass583.13
IUPAC Name6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOC1C(Sc2cc(Cl)cnc2C2=CCNCC2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C25H25ClF3N5O4S/c1-37-24-22(34-10-17(32-33-34)13-6-15(27)20(29)16(28)7-13)23(36)18(11-35)38-25(24)39-19-8-14(26)9-31-21(19)12-2-4-30-5-3-12/h2,6-10,18,22-25,30,35-36H,3-5,11H2,1H3
InChIKeyQPXZBCNKACDBBF-UHFFFAOYSA-N
XLogP3.21
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.02
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

(3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 162699942
(2R,3R,4S,5R,6R)-6-[[5-chloro-2-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 162699985
(3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 162699927
(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 162700106
5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 166950927
azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone
CID 162700047
3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile
CID 162700036
3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile
CID 166951179
4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166951162
(3R,4S,6R)-2-(hydroxymethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468145
azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone
CID 162699954
5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 162700101

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 166950936) is 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COC1C(Sc2cc(Cl)cnc2C2=CCNCC2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is QPXZBCNKACDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S/c1-37-24-22(34-10-17(32-33-34)13-6-15(27)20(29)16(28)7-13)23(36)18(11-35)38-25(24)39-19-8-14(26)9-31-21(19)12-2-4-30-5-3-12/h2,6-10,18,22-25,30,35-36H,3-5,11H2,1H3.
What are the key properties of 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 584.02 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166950936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).