2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide

C37H37N7O3S — CID 175083150

About 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide

2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175083150) has the molecular formula C37H37N7O3S and a molecular weight of 659.82 g/mol. Its IUPAC name is 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 175083150
• Molecular Formula: C37H37N7O3S
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.27
• IUPAC Name: 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3cc(-c4ccc(N5CCN(C)CC5)c(-c5cn[nH]c5)c4)cnc32)cc1
• InChI: InChI=1S/C37H37N7O3S/c1-23-5-8-29(9-6-23)48(46,47)44-22-34(30-10-11-31(36(38)45)25(3)24(30)2)33-18-27(19-39-37(33)44)26-7-12-35(43-15-13-42(4)14-16-43)32(17-26)28-20-40-41-21-28/h5-12,17-22H,13-16H2,1-4H3,(H2,38,45)(H,40,41)
• InChIKey: ODYABSHOJNBGQS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 175083150) is 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3cc(-c4ccc(N5CCN(C)CC5)c(-c5cn[nH]c5)c4)cnc32)cc1.

What is the InChIKey of 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is ODYABSHOJNBGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O3S/c1-23-5-8-29(9-6-23)48(46,47)44-22-34(30-10-11-31(36(38)45)25(3)24(30)2)33-18-27(19-39-37(33)44)26-7-12-35(43-15-13-42(4)14-16-43)32(17-26)28-20-40-41-21-28/h5-12,17-22H,13-16H2,1-4H3,(H2,38,45)(H,40,41).

What are the key properties of 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?

2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 659.82 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175083150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).