4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine

C88H77N21O8S3 — CID 159021590

About 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine

4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 159021590) has the molecular formula C88H77N21O8S3 and a molecular weight of 1652.92 g/mol. Its IUPAC name is 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159021590
• Molecular Formula: C88H77N21O8S3
• Molecular Weight: 1652.92 g/mol
• Exact Mass: 1651.54
• IUPAC Name: 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine
• SMILES: CCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccc(C#N)cc5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccc(S(C)(=O)=O)cc5)c4)c3c2)cc1.CN1CCOc2cc(-c3cnc4[nH]cc(-c5cn[nH]c5)c4c3)ccc21
• InChI: InChI=1S/C25H20N6O2S.C25H23N5O4S2.2C19H17N5O/c1-30(2)21-7-5-18(6-8-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-9-3-17(12-26)4-10-22;1-29(2)20-6-4-17(5-7-20)18-12-23-24(15-27-25(23)26-13-18)19-14-28-30(16-19)36(33,34)22-10-8-21(9-11-22)35(3,31)32;1-24-4-5-25-18-7-12(2-3-17(18)24)13-6-15-16(14-9-22-23-10-14)11-21-19(15)20-8-13;1-2-20-19(25)13-5-3-12(4-6-13)14-7-16-17(15-9-23-24-10-15)11-22-18(16)21-8-14/h3-11,13-16H,1-2H3,(H,27,28);4-16H,1-3H3,(H,26,27);2-3,6-11H,4-5H2,1H3,(H,20,21)(H,22,23);3-11H,2H2,1H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: JTTOXAQOTLLBKR-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 381.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.92
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine (CID 159021590) is 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine is CCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccc(C#N)cc5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccc(S(C)(=O)=O)cc5)c4)c3c2)cc1.CN1CCOc2cc(-c3cnc4[nH]cc(-c5cn[nH]c5)c4c3)ccc21.

What is the InChIKey of 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is JTTOXAQOTLLBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S.C25H23N5O4S2.2C19H17N5O/c1-30(2)21-7-5-18(6-8-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-9-3-17(12-26)4-10-22;1-29(2)20-6-4-17(5-7-20)18-12-23-24(15-27-25(23)26-13-18)19-14-28-30(16-19)36(33,34)22-10-8-21(9-11-22)35(3,31)32;1-24-4-5-25-18-7-12(2-3-17(18)24)13-6-15-16(14-9-22-23-10-14)11-21-19(15)20-8-13;1-2-20-19(25)13-5-3-12(4-6-13)14-7-16-17(15-9-23-24-10-15)11-22-18(16)21-8-14/h3-11,13-16H,1-2H3,(H,27,28);4-16H,1-3H3,(H,26,27);2-3,6-11H,4-5H2,1H3,(H,20,21)(H,22,23);3-11H,2H2,1H3,(H,20,25)(H,21,22)(H,23,24).

What are the key properties of 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine?

4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1652.92 g/mol, XLogP of 14.89, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(4-methylsulfonylphenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-ethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-methyl-7-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159021590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).