1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C23H23BF2N4O4S — CID 67513805

IUPAC1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C23H23BF2N4O4S/c1-22(2)23(3,4)34-24(33-22)19-14-30(35(31,32)17-8-6-5-7-9-17)20-18(19)10-15(11-27-20)16-12-28-29(13-16)21(25)26/h5-14,21H,1-4H3
InChIKeyDMVJSIRBNJEHPD-UHFFFAOYSA-N
MW500.34 g/mol
LogP3.83
Rot. Bonds5

About 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67513805) has the molecular formula C23H23BF2N4O4S and a molecular weight of 500.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID67513805
Molecular FormulaC23H23BF2N4O4S
Molecular Weight500.34 g/mol
Exact Mass500.15
IUPAC Name1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C23H23BF2N4O4S/c1-22(2)23(3,4)34-24(33-22)19-14-30(35(31,32)17-8-6-5-7-9-17)20-18(19)10-15(11-27-20)16-12-28-29(13-16)21(25)26/h5-14,21H,1-4H3
InChIKeyDMVJSIRBNJEHPD-UHFFFAOYSA-N
XLogP3.83
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 67513805) is 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C(F)F)c4)cc23)OC1(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is DMVJSIRBNJEHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BF2N4O4S/c1-22(2)23(3,4)34-24(33-22)19-14-30(35(31,32)17-8-6-5-7-9-17)20-18(19)10-15(11-27-20)16-12-28-29(13-16)21(25)26/h5-14,21H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 500.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).