3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C27H27BF2N2O5S — CID 123691605

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C27H27BF2N2O5S/c1-16-7-9-19(10-8-16)38(33,34)32-15-22(20-12-18(29)13-23(30)24(20)35-6)21-11-17(14-31-25(21)32)28-36-26(2,3)27(4,5)37-28/h7-15H,1-6H3
InChIKeyJRIGKLZKPCNHIL-UHFFFAOYSA-N
MW540.40 g/mol
LogP4.83
Rot. Bonds5

About 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123691605) has the molecular formula C27H27BF2N2O5S and a molecular weight of 540.40 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID123691605
Molecular FormulaC27H27BF2N2O5S
Molecular Weight540.40 g/mol
Exact Mass540.17
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C27H27BF2N2O5S/c1-16-7-9-19(10-8-16)38(33,34)32-15-22(20-12-18(29)13-23(30)24(20)35-6)21-11-17(14-31-25(21)32)28-36-26(2,3)27(4,5)37-28/h7-15H,1-6H3
InChIKeyJRIGKLZKPCNHIL-UHFFFAOYSA-N
XLogP4.83
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.40
LogP ≤ 54.83
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 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 123691605) is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is JRIGKLZKPCNHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BF2N2O5S/c1-16-7-9-19(10-8-16)38(33,34)32-15-22(20-12-18(29)13-23(30)24(20)35-6)21-11-17(14-31-25(21)32)28-36-26(2,3)27(4,5)37-28/h7-15H,1-6H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 540.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123691605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).