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

C43H45F3N10O7S — CID 166899962

IUPAC5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H45F3N10O7S/c1-3-53(2)64(62,63)52-33-7-6-31(44)37(38(33)46)39(59)30-24-48-40-29(30)18-26(21-47-40)27-22-49-42(50-23-27)56-16-14-55(15-17-56)36(58)20-43(61)10-12-54(13-11-43)34-8-4-25(19-32(34)45)28-5-9-35(57)51-41(28)60/h4,6-8,18-19,21-24,28,52,61H,3,5,9-17,20H2,1-2H3,(H,47,48)(H,51,57,60)
InChIKeyXVZQTEGKAXSSDQ-UHFFFAOYSA-N
MW902.96 g/mol
LogP3.87
Rot. Bonds12

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

5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166899962) has the molecular formula C43H45F3N10O7S and a molecular weight of 902.96 g/mol. Its IUPAC name is 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID166899962
Molecular FormulaC43H45F3N10O7S
Molecular Weight902.96 g/mol
Exact Mass902.31
IUPAC Name5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H45F3N10O7S/c1-3-53(2)64(62,63)52-33-7-6-31(44)37(38(33)46)39(59)30-24-48-40-29(30)18-26(21-47-40)27-22-49-42(50-23-27)56-16-14-55(15-17-56)36(58)20-43(61)10-12-54(13-11-43)34-8-4-25(19-32(34)45)28-5-9-35(57)51-41(28)60/h4,6-8,18-19,21-24,28,52,61H,3,5,9-17,20H2,1-2H3,(H,47,48)(H,51,57,60)
InChIKeyXVZQTEGKAXSSDQ-UHFFFAOYSA-N
XLogP3.87
TPSA214.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.96
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-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-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166899962) is 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XVZQTEGKAXSSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N10O7S/c1-3-53(2)64(62,63)52-33-7-6-31(44)37(38(33)46)39(59)30-24-48-40-29(30)18-26(21-47-40)27-22-49-42(50-23-27)56-16-14-55(15-17-56)36(58)20-43(61)10-12-54(13-11-43)34-8-4-25(19-32(34)45)28-5-9-35(57)51-41(28)60/h4,6-8,18-19,21-24,28,52,61H,3,5,9-17,20H2,1-2H3,(H,47,48)(H,51,57,60).
What are the key properties of 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 902.96 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166899962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).