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

C43H49F2N11O6S — CID 166900012

IUPAC5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H49F2N11O6S/c1-3-53(2)63(61,62)52-35-6-4-5-31(39(35)45)40(59)33-24-47-41-32(33)19-27(21-46-41)28-22-48-43(49-23-28)56-17-15-55(16-18-56)38(58)25-54-13-11-26(12-14-54)30-8-7-29(20-34(30)44)50-36-9-10-37(57)51-42(36)60/h4-8,19-24,26,36,40,50,52,59H,3,9-18,25H2,1-2H3,(H,46,47)(H,51,57,60)
InChIKeyNPODRPMNWVIMCW-UHFFFAOYSA-N
MW886.00 g/mol
LogP3.73
Rot. Bonds13

About 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 166900012) has the molecular formula C43H49F2N11O6S and a molecular weight of 886.00 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 Name5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID166900012
Molecular FormulaC43H49F2N11O6S
Molecular Weight886.00 g/mol
Exact Mass885.36
IUPAC Name5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H49F2N11O6S/c1-3-53(2)63(61,62)52-35-6-4-5-31(39(35)45)40(59)33-24-47-41-32(33)19-27(21-46-41)28-22-48-43(49-23-28)56-17-15-55(16-18-56)38(58)25-54-13-11-26(12-14-54)30-8-7-29(20-34(30)44)50-36-9-10-37(57)51-42(36)60/h4-8,19-24,26,36,40,50,52,59H,3,9-18,25H2,1-2H3,(H,46,47)(H,51,57,60)
InChIKeyNPODRPMNWVIMCW-UHFFFAOYSA-N
XLogP3.73
TPSA209.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.00
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 166900012) is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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)CN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 NPODRPMNWVIMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N11O6S/c1-3-53(2)63(61,62)52-35-6-4-5-31(39(35)45)40(59)33-24-47-41-32(33)19-27(21-46-41)28-22-48-43(49-23-28)56-17-15-55(16-18-56)38(58)25-54-13-11-26(12-14-54)30-8-7-29(20-34(30)44)50-36-9-10-37(57)51-42(36)60/h4-8,19-24,26,36,40,50,52,59H,3,9-18,25H2,1-2H3,(H,46,47)(H,51,57,60).
What are the key properties of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 886.00 g/mol, XLogP of 3.73, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 166900012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).