[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate

C24H33BClN3O5S — CID 167547952

IUPAC[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C
InChIInChI=1S/C24H33BClN3O5S/c1-14-20(13-31-16(3)30)32-22(35-19-8-18(26)10-27-11-19)15(2)21(14)29-12-17(9-28-29)25-33-23(4,5)24(6,7)34-25/h8-12,14-15,20-22H,13H2,1-7H3/t14-,15?,20?,21-,22+/m0/s1
InChIKeyCAQPHXFTYVOGDM-WYEBBVGMSA-N
MW521.88 g/mol
LogP4.12
Rot. Bonds6

About [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate

[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 167547952) has the molecular formula C24H33BClN3O5S and a molecular weight of 521.88 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID167547952
Molecular FormulaC24H33BClN3O5S
Molecular Weight521.88 g/mol
Exact Mass521.19
IUPAC Name[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C
InChIInChI=1S/C24H33BClN3O5S/c1-14-20(13-31-16(3)30)32-22(35-19-8-18(26)10-27-11-19)15(2)21(14)29-12-17(9-28-29)25-33-23(4,5)24(6,7)34-25/h8-12,14-15,20-22H,13H2,1-7H3/t14-,15?,20?,21-,22+/m0/s1
InChIKeyCAQPHXFTYVOGDM-WYEBBVGMSA-N
XLogP4.12
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate (CID 167547952) is [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C.
What is the InChIKey of [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is CAQPHXFTYVOGDM-WYEBBVGMSA-N. The full InChI is InChI=1S/C24H33BClN3O5S/c1-14-20(13-31-16(3)30)32-22(35-19-8-18(26)10-27-11-19)15(2)21(14)29-12-17(9-28-29)25-33-23(4,5)24(6,7)34-25/h8-12,14-15,20-22H,13H2,1-7H3/t14-,15?,20?,21-,22+/m0/s1.
What are the key properties of [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 521.88 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167547952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).