5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C42H46F2N12O7S — CID 168735329

IUPAC5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7nccc(NC8CCC(=O)NC8=O)c7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C42H46F2N12O7S/c1-3-53(2)64(62,63)52-31-6-4-5-27(35(31)43)37(59)29-24-47-38-28(29)19-25(21-46-38)26-22-48-41(49-23-26)56-17-15-54(16-18-56)34(58)20-42(61)10-13-55(14-11-42)39-36(44)30(9-12-45-39)50-32-7-8-33(57)51-40(32)60/h4-6,9,12,19,21-24,32,52,61H,3,7-8,10-11,13-18,20H2,1-2H3,(H,45,50)(H,46,47)(H,51,57,60)
InChIKeyURSSFAVTJBYFAS-UHFFFAOYSA-N
MW900.97 g/mol
LogP2.82
Rot. Bonds13

About 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 168735329) has the molecular formula C42H46F2N12O7S and a molecular weight of 900.97 g/mol. Its IUPAC name is 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID168735329
Molecular FormulaC42H46F2N12O7S
Molecular Weight900.97 g/mol
Exact Mass900.33
IUPAC Name5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CC6(O)CCN(c7nccc(NC8CCC(=O)NC8=O)c7F)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C42H46F2N12O7S/c1-3-53(2)64(62,63)52-31-6-4-5-27(35(31)43)37(59)29-24-47-38-28(29)19-25(21-46-38)26-22-48-41(49-23-26)56-17-15-54(16-18-56)34(58)20-42(61)10-13-55(14-11-42)39-36(44)30(9-12-45-39)50-32-7-8-33(57)51-40(32)60/h4-6,9,12,19,21-24,32,52,61H,3,7-8,10-11,13-18,20H2,1-2H3,(H,45,50)(H,46,47)(H,51,57,60)
InChIKeyURSSFAVTJBYFAS-UHFFFAOYSA-N
XLogP2.82
TPSA239.05 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-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)amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 168735329) is 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-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(c7nccc(NC8CCC(=O)NC8=O)c7F)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is URSSFAVTJBYFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N12O7S/c1-3-53(2)64(62,63)52-31-6-4-5-27(35(31)43)37(59)29-24-47-38-28(29)19-25(21-46-38)26-22-48-41(49-23-26)56-17-15-54(16-18-56)34(58)20-42(61)10-13-55(14-11-42)39-36(44)30(9-12-45-39)50-32-7-8-33(57)51-40(32)60/h4-6,9,12,19,21-24,32,52,61H,3,7-8,10-11,13-18,20H2,1-2H3,(H,45,50)(H,46,47)(H,51,57,60).
What are the key properties of 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 900.97 g/mol, XLogP of 2.82, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[1-[4-[(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-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 168735329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).