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

C27H28BFN2O4S — CID 123156987

IUPAC2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cc3ccccc3F)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
InChIInChI=1S/C27H28BFN2O4S/c1-18-10-12-21(13-11-18)36(32,33)31-20(16-19-8-6-7-9-24(19)29)17-22-23(14-15-30-25(22)31)28-34-26(2,3)27(4,5)35-28/h6-15,17H,16H2,1-5H3
InChIKeySWYUATWKUPOBRL-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.61
Rot. Bonds5

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

2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123156987) has the molecular formula C27H28BFN2O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID123156987
Molecular FormulaC27H28BFN2O4S
Molecular Weight506.41 g/mol
Exact Mass506.18
IUPAC Name2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cc3ccccc3F)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
InChIInChI=1S/C27H28BFN2O4S/c1-18-10-12-21(13-11-18)36(32,33)31-20(16-19-8-6-7-9-24(19)29)17-22-23(14-15-30-25(22)31)28-34-26(2,3)27(4,5)35-28/h6-15,17H,16H2,1-5H3
InChIKeySWYUATWKUPOBRL-UHFFFAOYSA-N
XLogP4.61
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 123156987) is 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3F)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is SWYUATWKUPOBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BFN2O4S/c1-18-10-12-21(13-11-18)36(32,33)31-20(16-19-8-6-7-9-24(19)29)17-22-23(14-15-30-25(22)31)28-34-26(2,3)27(4,5)35-28/h6-15,17H,16H2,1-5H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 506.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123156987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).