3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole

C45H49F2N13O6S — CID 166900364

About 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole

3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole (PubChem CID 166900364) has the molecular formula C45H49F2N13O6S and a molecular weight of 938.03 g/mol. Its IUPAC name is 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole.

Molecular Properties

• Compound Name: 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole
• PubChem CID: 166900364
• Molecular Formula: C45H49F2N13O6S
• Molecular Weight: 938.03 g/mol
• Exact Mass: 937.36
• IUPAC Name: 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(Nc7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C45H49F2N13O6S/c1-4-56(2)67(65,66)55-35-9-8-34(46)39(40(35)47)42(63)33-24-49-43-32(33)19-26(21-48-43)27-22-50-45(51-23-27)60-17-15-59(16-18-60)38(62)25-58-13-11-28(12-14-58)52-29-5-6-30-36(20-29)57(3)54-41(30)31-7-10-37(61)53-44(31)64/h5-6,8-9,19-24,28,31,52,55H,4,7,10-18,25H2,1-3H3,(H,48,49)(H,53,61,64)
• InChIKey: GIKKIMWQKFPNHL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 223.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.03
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole?

The IUPAC name of 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole (CID 166900364) is 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole.

What is the SMILES notation for 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole?

The canonical SMILES for 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(Nc7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole?

The InChIKey is GIKKIMWQKFPNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N13O6S/c1-4-56(2)67(65,66)55-35-9-8-34(46)39(40(35)47)42(63)33-24-49-43-32(33)19-26(21-48-43)27-22-50-45(51-23-27)60-17-15-59(16-18-60)38(62)25-58-13-11-28(12-14-58)52-29-5-6-30-36(20-29)57(3)54-41(30)31-7-10-37(61)53-44(31)64/h5-6,8-9,19-24,28,31,52,55H,4,7,10-18,25H2,1-3H3,(H,48,49)(H,53,61,64).

What are the key properties of 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole?

3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole has a molecular weight of 938.03 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dioxopiperidin-3-yl)-6-[[1-[2-[4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-methylindazole is sourced from PubChem (CID 166900364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).