1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C37H36N6O4S — CID 131741751

About 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 131741751) has the molecular formula C37H36N6O4S and a molecular weight of 660.80 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 131741751
• Molecular Formula: C37H36N6O4S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.25
• IUPAC Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OC5CCCN(C)C5)c4)cnc32)cc1
• InChI: InChI=1S/C37H36N6O4S/c1-26-13-15-33(16-14-26)48(45,46)43-25-35(40-37(44)30-21-39-42(23-30)22-27-8-4-3-5-9-27)34-19-29(20-38-36(34)43)28-10-6-11-31(18-28)47-32-12-7-17-41(2)24-32/h3-6,8-11,13-16,18-21,23,25,32H,7,12,17,22,24H2,1-2H3,(H,40,44)
• InChIKey: FNUNODOPANYPJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 131741751) is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OC5CCCN(C)C5)c4)cnc32)cc1.

What is the InChIKey of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is FNUNODOPANYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O4S/c1-26-13-15-33(16-14-26)48(45,46)43-25-35(40-37(44)30-21-39-42(23-30)22-27-8-4-3-5-9-27)34-19-29(20-38-36(34)43)28-10-6-11-31(18-28)47-32-12-7-17-41(2)24-32/h3-6,8-11,13-16,18-21,23,25,32H,7,12,17,22,24H2,1-2H3,(H,40,44).

What are the key properties of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 660.80 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-[3-(1-methylpiperidin-3-yl)oxyphenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 131741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).