(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

C24H23ClF3N5O4S — CID 162699985

IUPAC(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)cnc1C1=CCNC1
InChIInChI=1S/C24H23ClF3N5O4S/c1-36-23-21(33-9-16(31-32-33)12-4-14(26)19(28)15(27)5-12)22(35)17(10-34)37-24(23)38-18-6-13(25)8-30-20(18)11-2-3-29-7-11/h2,4-6,8-9,17,21-24,29,34-35H,3,7,10H2,1H3/t17-,21+,22+,23-,24-/m1/s1
InChIKeyZTTKKIYCNWMWCE-JQSHXNIYSA-N
MW569.99 g/mol
LogP2.82
Rot. Bonds7

About (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

(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 (PubChem CID 162699985) has the molecular formula C24H23ClF3N5O4S and a molecular weight of 569.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162699985
Molecular FormulaC24H23ClF3N5O4S
Molecular Weight569.99 g/mol
Exact Mass569.11
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)cnc1C1=CCNC1
InChIInChI=1S/C24H23ClF3N5O4S/c1-36-23-21(33-9-16(31-32-33)12-4-14(26)19(28)15(27)5-12)22(35)17(10-34)37-24(23)38-18-6-13(25)8-30-20(18)11-2-3-29-7-11/h2,4-6,8-9,17,21-24,29,34-35H,3,7,10H2,1H3/t17-,21+,22+,23-,24-/m1/s1
InChIKeyZTTKKIYCNWMWCE-JQSHXNIYSA-N
XLogP2.82
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.99
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]1Sc1cc(Cl)cnc1C1=CCNC1.
What is the InChIKey of (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?
The InChIKey is ZTTKKIYCNWMWCE-JQSHXNIYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4S/c1-36-23-21(33-9-16(31-32-33)12-4-14(26)19(28)15(27)5-12)22(35)17(10-34)37-24(23)38-18-6-13(25)8-30-20(18)11-2-3-29-7-11/h2,4-6,8-9,17,21-24,29,34-35H,3,7,10H2,1H3/t17-,21+,22+,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.99 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162699985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).