4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C42H38BBrF2N6O8S2 — CID 163712449

IUPAC4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1nc2c(cc1F)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1nc2c(cc1F)c(Br)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25BFN3O5S.C18H13BrFN3O3S/c1-14-20(15(2)32-28-14)21-19(26)12-17-18(25-33-23(3,4)24(5,6)34-25)13-29(22(17)27-21)35(30,31)16-10-8-7-9-11-16;1-10-16(11(2)26-22-10)17-15(20)8-13-14(19)9-23(18(13)21-17)27(24,25)12-6-4-3-5-7-12/h7-13H,1-6H3;3-9H,1-2H3
InChIKeyKKLFKUJFSOMKTP-UHFFFAOYSA-N
MW947.65 g/mol
LogP8.43
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 163712449) has the molecular formula C42H38BBrF2N6O8S2 and a molecular weight of 947.65 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID163712449
Molecular FormulaC42H38BBrF2N6O8S2
Molecular Weight947.65 g/mol
Exact Mass946.14
IUPAC Name4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1nc2c(cc1F)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1nc2c(cc1F)c(Br)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25BFN3O5S.C18H13BrFN3O3S/c1-14-20(15(2)32-28-14)21-19(26)12-17-18(25-33-23(3,4)24(5,6)34-25)13-29(22(17)27-21)35(30,31)16-10-8-7-9-11-16;1-10-16(11(2)26-22-10)17-15(20)8-13-14(19)9-23(18(13)21-17)27(24,25)12-6-4-3-5-7-12/h7-13H,1-6H3;3-9H,1-2H3
InChIKeyKKLFKUJFSOMKTP-UHFFFAOYSA-N
XLogP8.43
TPSA174.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.65
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123135452
1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine
CID 167376001
4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole
CID 175421676
3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163842628
1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 151826310
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
CID 70655136
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
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
2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 139336046

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 163712449) is 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1nc2c(cc1F)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1nc2c(cc1F)c(Br)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KKLFKUJFSOMKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BFN3O5S.C18H13BrFN3O3S/c1-14-20(15(2)32-28-14)21-19(26)12-17-18(25-33-23(3,4)24(5,6)34-25)13-29(22(17)27-21)35(30,31)16-10-8-7-9-11-16;1-10-16(11(2)26-22-10)17-15(20)8-13-14(19)9-23(18(13)21-17)27(24,25)12-6-4-3-5-7-12/h7-13H,1-6H3;3-9H,1-2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 947.65 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 163712449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).