5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C23H15BrFN3O3S — CID 176725951

IUPAC5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccoc3)c(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C23H15BrFN3O3S/c1-14-2-4-18(5-3-14)32(29,30)28-22(16-7-9-31-13-16)21(15-6-8-26-20(25)10-15)19-11-17(24)12-27-23(19)28/h2-13H,1H3
InChIKeyPEFSSHQTTRCEQL-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.81
Rot. Bonds4

About 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 176725951) has the molecular formula C23H15BrFN3O3S and a molecular weight of 512.36 g/mol. Its IUPAC name is 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID176725951
Molecular FormulaC23H15BrFN3O3S
Molecular Weight512.36 g/mol
Exact Mass511.00
IUPAC Name5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccoc3)c(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C23H15BrFN3O3S/c1-14-2-4-18(5-3-14)32(29,30)28-22(16-7-9-31-13-16)21(15-6-8-26-20(25)10-15)19-11-17(24)12-27-23(19)28/h2-13H,1H3
InChIKeyPEFSSHQTTRCEQL-UHFFFAOYSA-N
XLogP5.81
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(furan-2-yl)benzenesulfonamide
CID 58230720
[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone
CID 58259024
[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone
CID 58259356
3-(3,5-Difluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226348
3-(3-Fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226386
1-(Benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine
CID 164572884
2-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
CID 165391759
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate
CID 165391814
1-[4-[3-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one
CID 167694039
Tert-butyl 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 168207168
5-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1,3-benzoxazole
CID 176223667
1-[[4-[3-(2-Fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223679

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 176725951) is 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3ccoc3)c(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is PEFSSHQTTRCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN3O3S/c1-14-2-4-18(5-3-14)32(29,30)28-22(16-7-9-31-13-16)21(15-6-8-26-20(25)10-15)19-11-17(24)12-27-23(19)28/h2-13H,1H3.
What are the key properties of 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 512.36 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 176725951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).