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]-1-methylindazole

C45H48F2N12O6S — CID 166900008

IUPAC3-(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]-1-methylindazole
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C45H48F2N12O6S/c1-4-55(2)66(64,65)54-35-9-8-34(46)39(40(35)47)42(62)33-24-49-43-32(33)19-28(21-48-43)29-22-50-45(51-23-29)59-17-15-58(16-18-59)38(61)25-57-13-11-26(12-14-57)27-5-6-30-36(20-27)56(3)53-41(30)31-7-10-37(60)52-44(31)63/h5-6,8-9,19-24,26,31,54H,4,7,10-18,25H2,1-3H3,(H,48,49)(H,52,60,63)
InChIKeyDYEBXVFXPCXWFH-UHFFFAOYSA-N
MW923.02 g/mol
LogP4.07
Rot. Bonds12

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]-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]-1-methylindazole (PubChem CID 166900008) has the molecular formula C45H48F2N12O6S and a molecular weight of 923.02 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]-1-methylindazole.

Molecular Properties

Compound Name3-(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]-1-methylindazole
PubChem CID166900008
Molecular FormulaC45H48F2N12O6S
Molecular Weight923.02 g/mol
Exact Mass922.35
IUPAC Name3-(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]-1-methylindazole
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C45H48F2N12O6S/c1-4-55(2)66(64,65)54-35-9-8-34(46)39(40(35)47)42(62)33-24-49-43-32(33)19-28(21-48-43)29-22-50-45(51-23-29)59-17-15-58(16-18-59)38(61)25-57-13-11-26(12-14-57)27-5-6-30-36(20-27)56(3)53-41(30)31-7-10-37(60)52-44(31)63/h5-6,8-9,19-24,26,31,54H,4,7,10-18,25H2,1-3H3,(H,48,49)(H,52,60,63)
InChIKeyDYEBXVFXPCXWFH-UHFFFAOYSA-N
XLogP4.07
TPSA211.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.02
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]-1-methylindazole with MolForge

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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]-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]-1-methylindazole (CID 166900008) 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]-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]-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]-1-methylindazole is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(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]-1-methylindazole?
The InChIKey is DYEBXVFXPCXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N12O6S/c1-4-55(2)66(64,65)54-35-9-8-34(46)39(40(35)47)42(62)33-24-49-43-32(33)19-28(21-48-43)29-22-50-45(51-23-29)59-17-15-58(16-18-59)38(61)25-57-13-11-26(12-14-57)27-5-6-30-36(20-27)56(3)53-41(30)31-7-10-37(60)52-44(31)63/h5-6,8-9,19-24,26,31,54H,4,7,10-18,25H2,1-3H3,(H,48,49)(H,52,60,63).
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]-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]-1-methylindazole has a molecular weight of 923.02 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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]-1-methylindazole is sourced from PubChem (CID 166900008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).