(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C29H35F3N4O6S — CID 174165498

IUPAC(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1SC(c1ncccc1C)[C@@]1(O)CCOC(C)(C)C1
InChIInChI=1S/C29H35F3N4O6S/c1-15-6-5-8-33-22(15)26(29(39)7-9-41-28(2,3)14-29)43-27-25(40-4)23(24(38)20(13-37)42-27)36-12-19(34-35-36)16-10-17(30)21(32)18(31)11-16/h5-6,8,10-12,20,23-27,37-39H,7,9,13-14H2,1-4H3/t20-,23+,24+,25-,26?,27+,29-/m1/s1
InChIKeySDBLDZLRAUTTHF-OBQALLMQSA-N
MW624.68 g/mol
LogP3.49
Rot. Bonds8

About (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 174165498) has the molecular formula C29H35F3N4O6S and a molecular weight of 624.68 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID174165498
Molecular FormulaC29H35F3N4O6S
Molecular Weight624.68 g/mol
Exact Mass624.22
IUPAC Name(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1SC(c1ncccc1C)[C@@]1(O)CCOC(C)(C)C1
InChIInChI=1S/C29H35F3N4O6S/c1-15-6-5-8-33-22(15)26(29(39)7-9-41-28(2,3)14-29)43-27-25(40-4)23(24(38)20(13-37)42-27)36-12-19(34-35-36)16-10-17(30)21(32)18(31)11-16/h5-6,8,10-12,20,23-27,37-39H,7,9,13-14H2,1-4H3/t20-,23+,24+,25-,26?,27+,29-/m1/s1
InChIKeySDBLDZLRAUTTHF-OBQALLMQSA-N
XLogP3.49
TPSA131.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636719
(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156636800
(2S,3R,4S,5R,6R)-2-[(R)-(1-hydroxy-3,3-dimethylcyclobutyl)-(2-methylphenyl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636741
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 156636635
3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol
CID 163212694
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide
CID 156636584
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide
CID 170451366
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 176862321
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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797760
(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide
CID 156636631

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 174165498) is (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1SC(c1ncccc1C)[C@@]1(O)CCOC(C)(C)C1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is SDBLDZLRAUTTHF-OBQALLMQSA-N. The full InChI is InChI=1S/C29H35F3N4O6S/c1-15-6-5-8-33-22(15)26(29(39)7-9-41-28(2,3)14-29)43-27-25(40-4)23(24(38)20(13-37)42-27)36-12-19(34-35-36)16-10-17(30)21(32)18(31)11-16/h5-6,8,10-12,20,23-27,37-39H,7,9,13-14H2,1-4H3/t20-,23+,24+,25-,26?,27+,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 624.68 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[[(4R)-4-hydroxy-2,2-dimethyloxan-4-yl]-(3-methyl-2-pyridinyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 174165498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).