1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide

C99H99BN16O11S2 — CID 157367109

About 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide (PubChem CID 157367109) has the molecular formula C99H99BN16O11S2 and a molecular weight of 1763.93 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide
• PubChem CID: 157367109
• Molecular Formula: C99H99BN16O11S2
• Molecular Weight: 1763.93 g/mol
• Exact Mass: 1762.72
• IUPAC Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OCCN5CCCC5)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.O=C(NC1=CCc2ncc(-c3cccc(OCCN4CCCC4)c3)cc21)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C37H36N6O4S.C31H32BN5O5S.C31H31N5O2/c1-27-12-14-33(15-13-27)48(45,46)43-26-35(40-37(44)31-23-39-42(25-31)24-28-8-3-2-4-9-28)34-21-30(22-38-36(34)43)29-10-7-11-32(20-29)47-19-18-41-16-5-6-17-41;1-21-11-13-25(14-12-21)43(39,40)37-20-27(35-29(38)23-16-34-36(19-23)18-22-9-7-6-8-10-22)26-15-24(17-33-28(26)37)32-41-30(2,3)31(4,5)42-32;37-31(26-20-33-36(22-26)21-23-7-2-1-3-8-23)34-30-12-11-29-28(30)18-25(19-32-29)24-9-6-10-27(17-24)38-16-15-35-13-4-5-14-35/h2-4,7-15,20-23,25-26H,5-6,16-19,24H2,1H3,(H,40,44);6-17,19-20H,18H2,1-5H3,(H,35,38);1-3,6-10,12,17-20,22H,4-5,11,13-16,21H2,(H,34,37)
• InChIKey: BJHWBQBYMSJGGA-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 300.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.93
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide (CID 157367109) is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OCCN5CCCC5)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.O=C(NC1=CCc2ncc(-c3cccc(OCCN4CCCC4)c3)cc21)c1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide?

The InChIKey is BJHWBQBYMSJGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O4S.C31H32BN5O5S.C31H31N5O2/c1-27-12-14-33(15-13-27)48(45,46)43-26-35(40-37(44)31-23-39-42(25-31)24-28-8-3-2-4-9-28)34-21-30(22-38-36(34)43)29-10-7-11-32(20-29)47-19-18-41-16-5-6-17-41;1-21-11-13-25(14-12-21)43(39,40)37-20-27(35-29(38)23-16-34-36(19-23)18-22-9-7-6-8-10-22)26-15-24(17-33-28(26)37)32-41-30(2,3)31(4,5)42-32;37-31(26-20-33-36(22-26)21-23-7-2-1-3-8-23)34-30-12-11-29-28(30)18-25(19-32-29)24-9-6-10-27(17-24)38-16-15-35-13-4-5-14-35/h2-4,7-15,20-23,25-26H,5-6,16-19,24H2,1H3,(H,40,44);6-17,19-20H,18H2,1-5H3,(H,35,38);1-3,6-10,12,17-20,22H,4-5,11,13-16,21H2,(H,34,37).

What are the key properties of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide?

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide has a molecular weight of 1763.93 g/mol, XLogP of 15.39, 27 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzyl-N-[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157367109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).