5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine

C21H26BFN2O5S — CID 70821997

IUPAC5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine
SMILESCOC1=c2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c2=NCC1F
InChIInChI=1S/C21H26BFN2O5S/c1-13-7-9-14(10-8-13)31(26,27)25-12-15(22-29-20(2,3)21(4,5)30-22)17-18(28-6)16(23)11-24-19(17)25/h7-10,12,16H,11H2,1-6H3
InChIKeyCLXZWSBPBMQALW-UHFFFAOYSA-N
MW448.33 g/mol
LogP1.06
Rot. Bonds4

About 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine

5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine (PubChem CID 70821997) has the molecular formula C21H26BFN2O5S and a molecular weight of 448.33 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine
PubChem CID70821997
Molecular FormulaC21H26BFN2O5S
Molecular Weight448.33 g/mol
Exact Mass448.16
IUPAC Name5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine
SMILESCOC1=c2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c2=NCC1F
InChIInChI=1S/C21H26BFN2O5S/c1-13-7-9-14(10-8-13)31(26,27)25-12-15(22-29-20(2,3)21(4,5)30-22)17-18(28-6)16(23)11-24-19(17)25/h7-10,12,16H,11H2,1-6H3
InChIKeyCLXZWSBPBMQALW-UHFFFAOYSA-N
XLogP1.06
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine (CID 70821997) is 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine is COC1=c2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c2=NCC1F.
What is the InChIKey of 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is CLXZWSBPBMQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O5S/c1-13-7-9-14(10-8-13)31(26,27)25-12-15(22-29-20(2,3)21(4,5)30-22)17-18(28-6)16(23)11-24-19(17)25/h7-10,12,16H,11H2,1-6H3.
What are the key properties of 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine?
5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 448.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70821997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).