[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

C95H81FN20O7S3 — CID 159040416

About [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (PubChem CID 159040416) has the molecular formula C95H81FN20O7S3 and a molecular weight of 1730.02 g/mol. Its IUPAC name is [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
• PubChem CID: 159040416
• Molecular Formula: C95H81FN20O7S3
• Molecular Weight: 1730.02 g/mol
• Exact Mass: 1728.57
• IUPAC Name: [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(=O)c5ccco5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(=O)c5cccs5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccccc5F)c4)c3c2)cc1.Cc1ccccc1S(=O)(=O)n1cc(-c2c[nH]c3ncc(-c4ccc(N(C)C)cc4)cc23)cn1
• InChI: InChI=1S/C25H23N5O2S.C24H20FN5O2S.C23H19N5O2.C23H19N5OS/c1-17-6-4-5-7-24(17)33(31,32)30-16-20(14-28-30)23-15-27-25-22(23)12-19(13-26-25)18-8-10-21(11-9-18)29(2)3;1-29(2)19-9-7-16(8-10-19)17-11-20-21(14-27-24(20)26-12-17)18-13-28-30(15-18)33(31,32)23-6-4-3-5-22(23)25;2*1-27(2)18-7-5-15(6-8-18)16-10-19-20(13-25-22(19)24-11-16)17-12-26-28(14-17)23(29)21-4-3-9-30-21/h4-16H,1-3H3,(H,26,27);3-15H,1-2H3,(H,26,27);2*3-14H,1-2H3,(H,24,25)
• InChIKey: JVZDHKPQRBSINN-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 314.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.02
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?

The IUPAC name of [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (CID 159040416) is [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

What is the SMILES notation for [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?

The canonical SMILES for [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(=O)c5ccco5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(=O)c5cccs5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccccc5F)c4)c3c2)cc1.Cc1ccccc1S(=O)(=O)n1cc(-c2c[nH]c3ncc(-c4ccc(N(C)C)cc4)cc23)cn1.

What is the InChIKey of [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?

The InChIKey is JVZDHKPQRBSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S.C24H20FN5O2S.C23H19N5O2.C23H19N5OS/c1-17-6-4-5-7-24(17)33(31,32)30-16-20(14-28-30)23-15-27-25-22(23)12-19(13-26-25)18-8-10-21(11-9-18)29(2)3;1-29(2)19-9-7-16(8-10-19)17-11-20-21(14-27-24(20)26-12-17)18-13-28-30(15-18)33(31,32)23-6-4-3-5-22(23)25;2*1-27(2)18-7-5-15(6-8-18)16-10-19-20(13-25-22(19)24-11-16)17-12-26-28(14-17)23(29)21-4-3-9-30-21/h4-16H,1-3H3,(H,26,27);3-15H,1-2H3,(H,26,27);2*3-14H,1-2H3,(H,24,25).

What are the key properties of [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?

[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline has a molecular weight of 1730.02 g/mol, XLogP of 18.59, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-(furan-2-yl)methanone;[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone;N,N-dimethyl-4-[3-[1-(2-methylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 159040416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).