5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one

C129H131BN28O16S3 — CID 157049525

About 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one

5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one (PubChem CID 157049525) has the molecular formula C129H131BN28O16S3 and a molecular weight of 2436.66 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one
• PubChem CID: 157049525
• Molecular Formula: C129H131BN28O16S3
• Molecular Weight: 2436.66 g/mol
• Exact Mass: 2434.96
• IUPAC Name: 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one
• SMILES: CC1(C)OB(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.COc1ncc(C)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3[nH]ccc23)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1
• InChI: InChI=1S/C35H35N7O5S.C29H25N7O3S.C23H21N7O.C23H29N5O3.C19H21BN2O4S/c1-35(2,3)47-34(43)41-18-16-40(17-19-41)24-10-11-29-30(21-24)39-31(38-29)28-20-23(22-37-33(28)46-4)26-12-14-36-32-27(26)13-15-42(32)48(44,45)25-8-6-5-7-9-25;37-29-24(27-33-25-7-6-20(17-26(25)34-27)35-14-11-30-12-15-35)16-19(18-32-29)22-8-10-31-28-23(22)9-13-36(28)40(38,39)21-4-2-1-3-5-21;31-23-18(11-14(13-27-23)16-3-5-25-21-17(16)4-6-26-21)22-28-19-2-1-15(12-20(19)29-22)30-9-7-24-8-10-30;1-15-12-17(21(30-5)24-14-15)20-25-18-7-6-16(13-19(18)26-20)27-8-10-28(11-9-27)22(29)31-23(2,3)4;1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14/h5-15,20-22H,16-19H2,1-4H3,(H,38,39);1-10,13,16-18,30H,11-12,14-15H2,(H,32,37)(H,33,34);1-6,11-13,24H,7-10H2,(H,25,26)(H,27,31)(H,28,29);6-7,12-14H,8-11H2,1-5H3,(H,25,26);5-13H,1-4H3
• InChIKey: AAANUEUZBGQQQE-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 523.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.66
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one?

The IUPAC name of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one (CID 157049525) is 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one.

What is the SMILES notation for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one?

The canonical SMILES for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one is CC1(C)OB(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.COc1ncc(C)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3[nH]ccc23)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1.

What is the InChIKey of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one?

The InChIKey is AAANUEUZBGQQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5S.C29H25N7O3S.C23H21N7O.C23H29N5O3.C19H21BN2O4S/c1-35(2,3)47-34(43)41-18-16-40(17-19-41)24-10-11-29-30(21-24)39-31(38-29)28-20-23(22-37-33(28)46-4)26-12-14-36-32-27(26)13-15-42(32)48(44,45)25-8-6-5-7-9-25;37-29-24(27-33-25-7-6-20(17-26(25)34-27)35-14-11-30-12-15-35)16-19(18-32-29)22-8-10-31-28-23(22)9-13-36(28)40(38,39)21-4-2-1-3-5-21;31-23-18(11-14(13-27-23)16-3-5-25-21-17(16)4-6-26-21)22-28-19-2-1-15(12-20(19)29-22)30-9-7-24-8-10-30;1-15-12-17(21(30-5)24-14-15)20-25-18-7-6-16(13-19(18)26-20)27-8-10-28(11-9-27)22(29)31-23(2,3)4;1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14/h5-15,20-22H,16-19H2,1-4H3,(H,38,39);1-10,13,16-18,30H,11-12,14-15H2,(H,32,37)(H,33,34);1-6,11-13,24H,7-10H2,(H,25,26)(H,27,31)(H,28,29);6-7,12-14H,8-11H2,1-5H3,(H,25,26);5-13H,1-4H3.

What are the key properties of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one?

5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one has a molecular weight of 2436.66 g/mol, XLogP of 18.97, 20 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]piperazine-1-carboxylate;3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 157049525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).