(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol

C23H18F3N3O4S — CID 155571066

IUPAC(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol
SMILESC#Cc1cncc(SC2OC3C(O)O[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2OC)c1
InChIInChI=1S/C23H18F3N3O4S/c1-3-11-4-14(9-27-7-11)34-23-20(31-2)18(19-21(33-23)22(30)32-19)29-10-13(8-28-29)12-5-15(24)17(26)16(25)6-12/h1,4-10,18-23,30H,2H3/t18?,19-,20?,21?,22?,23?/m1/s1
InChIKeyMEQAIXCOXNVGRW-DMUZTKEBSA-N
MW489.48 g/mol
LogP3.13
Rot. Bonds5

About (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol

(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol (PubChem CID 155571066) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol.

Molecular Properties

Compound Name(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol
PubChem CID155571066
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol
SMILESC#Cc1cncc(SC2OC3C(O)O[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2OC)c1
InChIInChI=1S/C23H18F3N3O4S/c1-3-11-4-14(9-27-7-11)34-23-20(31-2)18(19-21(33-23)22(30)32-19)29-10-13(8-28-29)12-5-15(24)17(26)16(25)6-12/h1,4-10,18-23,30H,2H3/t18?,19-,20?,21?,22?,23?/m1/s1
InChIKeyMEQAIXCOXNVGRW-DMUZTKEBSA-N
XLogP3.13
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol?
The IUPAC name of (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol (CID 155571066) is (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol.
What is the SMILES notation for (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol?
The canonical SMILES for (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol is C#Cc1cncc(SC2OC3C(O)O[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2OC)c1.
What is the InChIKey of (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol?
The InChIKey is MEQAIXCOXNVGRW-DMUZTKEBSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-3-11-4-14(9-27-7-11)34-23-20(31-2)18(19-21(33-23)22(30)32-19)29-10-13(8-28-29)12-5-15(24)17(26)16(25)6-12/h1,4-10,18-23,30H,2H3/t18?,19-,20?,21?,22?,23?/m1/s1.
What are the key properties of (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol?
(6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol has a molecular weight of 489.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(5-ethynyl-3-pyridinyl)sulfanyl]-4-methoxy-5-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-2,7-dioxabicyclo[4.2.0]octan-8-ol is sourced from PubChem (CID 155571066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).