3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C41H26Cl2F2N4O2S3 — CID 158803928

IUPAC3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1.Fc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1Cl
InChIInChI=1S/C24H16ClFN2O2S2.C17H10ClFN2S/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16;18-16-12(2-1-3-15(16)19)14-8-21-17-13(14)6-11(7-20-17)10-4-5-22-9-10/h2-14H,1H3;1-9H,(H,20,21)
InChIKeyITVITJNGFJYXMO-UHFFFAOYSA-N
MW811.79 g/mol
LogP12.52
Rot. Bonds6

About 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158803928) has the molecular formula C41H26Cl2F2N4O2S3 and a molecular weight of 811.79 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID158803928
Molecular FormulaC41H26Cl2F2N4O2S3
Molecular Weight811.79 g/mol
Exact Mass810.06
IUPAC Name3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1.Fc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1Cl
InChIInChI=1S/C24H16ClFN2O2S2.C17H10ClFN2S/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16;18-16-12(2-1-3-15(16)19)14-8-21-17-13(14)6-11(7-20-17)10-4-5-22-9-10/h2-14H,1H3;1-9H,(H,20,21)
InChIKeyITVITJNGFJYXMO-UHFFFAOYSA-N
XLogP12.52
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

5-chloro-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]thiophene-2-sulfonamide
CID 22965694
5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine
CID 66970856
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 68101554
5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine
CID 87581828
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
CID 90161726
3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90220577
3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 90221298
3-(2-chloro-3-fluorophenyl)-5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90226157
3-(2-Chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226234
3-(2-Chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226311
3-(3-Chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226317
3-(4-Chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226368

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 158803928) is 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1.Fc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ITVITJNGFJYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S2.C17H10ClFN2S/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16;18-16-12(2-1-3-15(16)19)14-8-21-17-13(14)6-11(7-20-17)10-4-5-22-9-10/h2-14H,1H3;1-9H,(H,20,21).
What are the key properties of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 811.79 g/mol, XLogP of 12.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158803928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).