5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine

C42H48F2N12O7S — CID 166900020

About 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166900020) has the molecular formula C42H48F2N12O7S and a molecular weight of 902.99 g/mol. Its IUPAC name is 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166900020
• Molecular Formula: C42H48F2N12O7S
• Molecular Weight: 902.99 g/mol
• Exact Mass: 902.35
• IUPAC Name: 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1cccc(C(O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7ncc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C42H48F2N12O7S/c1-3-53(2)64(62,63)52-32-6-4-5-28(36(32)44)37(59)30-24-46-38-29(30)17-25(20-45-38)26-21-48-41(49-22-26)56-15-13-54(14-16-56)35(58)19-42(61)9-11-55(12-10-42)39-31(43)18-27(23-47-39)50-33-7-8-34(57)51-40(33)60/h4-6,17-18,20-24,33,37,50,52,59,61H,3,7-16,19H2,1-2H3,(H,45,46)(H,51,57,60)
• InChIKey: DUCBVPGSMXXENN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 242.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.99
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 166900020) is 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1cccc(C(O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7ncc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is DUCBVPGSMXXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N12O7S/c1-3-53(2)64(62,63)52-32-6-4-5-28(36(32)44)37(59)30-24-46-38-29(30)17-25(20-45-38)26-21-48-41(49-22-26)56-15-13-54(14-16-56)35(58)19-42(61)9-11-55(12-10-42)39-31(43)18-27(23-47-39)50-33-7-8-34(57)51-40(33)60/h4-6,17-18,20-24,33,37,50,52,59,61H,3,7-16,19H2,1-2H3,(H,45,46)(H,51,57,60).

What are the key properties of 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 902.99 g/mol, XLogP of 2.67, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).