(3R,4S,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 162700133

IUPAC(3R,4S,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
SMILESCOC1[C@@H](Sc2cc(Cl)cnc2C2=CCNC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
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+/m0/s1
InChIKeyZTTKKIYCNWMWCE-ZDCYSOJHSA-N
MW569.99 g/mol
LogP2.82
Rot. Bonds7

About (3R,4S,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

(3R,4S,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 162700133) has the molecular formula C24H23ClF3N5O4S and a molecular weight of 569.99 g/mol. Its IUPAC name is (3R,4S,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(3R,4S,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 CID162700133
Molecular FormulaC24H23ClF3N5O4S
Molecular Weight569.99 g/mol
Exact Mass569.11
IUPAC Name(3R,4S,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
SMILESCOC1[C@@H](Sc2cc(Cl)cnc2C2=CCNC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
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+/m0/s1
InChIKeyZTTKKIYCNWMWCE-ZDCYSOJHSA-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 (3R,4S,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

Selvigaltin
CID 122443488
(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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrazin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797784
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797788
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
US10774102, Example 28
CID 122467992
US10774102, Example 44
CID 122467998
US10774102, Example 43
CID 122468002
US10774102, Example 63
CID 122468010
US10774102, Example 101
CID 122468016
US10774102, Example 100
CID 122468019
US10774102, Example 93
CID 122468020

Frequently Asked Questions

What is the IUPAC name of (3R,4S,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 (3R,4S,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 162700133) is (3R,4S,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 (3R,4S,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 (3R,4S,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 COC1[C@@H](Sc2cc(Cl)cnc2C2=CCNC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of (3R,4S,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-ZDCYSOJHSA-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+/m0/s1.
What are the key properties of (3R,4S,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?
(3R,4S,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 (3R,4S,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 162700133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).