N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

C44H42F3N9O6 — CID 175165119

About N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (PubChem CID 175165119) has the molecular formula C44H42F3N9O6 and a molecular weight of 849.87 g/mol. Its IUPAC name is N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• PubChem CID: 175165119
• Molecular Formula: C44H42F3N9O6
• Molecular Weight: 849.87 g/mol
• Exact Mass: 849.32
• IUPAC Name: N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCC(=O)Nc4cccc5c4ON(C4CCC(=O)NC4=O)O5)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
• InChI: InChI=1S/C44H42F3N9O6/c1-27-8-10-30(22-29(27)11-9-28-21-32-25-49-53-41(32)48-24-28)42(59)50-33-13-12-31(34(23-33)44(45,46)47)26-55-19-17-54(18-20-55)16-3-2-7-38(57)51-35-5-4-6-37-40(35)62-56(61-37)36-14-15-39(58)52-43(36)60/h4-6,8,10,12-13,21-25,36H,2-3,7,14-20,26H2,1H3,(H,50,59)(H,51,57)(H,48,49,53)(H,52,58,60)
• InChIKey: QCBHTSYNZOHSPZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The IUPAC name of N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (CID 175165119) is N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

What is the SMILES notation for N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The canonical SMILES for N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCC(=O)Nc4cccc5c4ON(C4CCC(=O)NC4=O)O5)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1.

What is the InChIKey of N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The InChIKey is QCBHTSYNZOHSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N9O6/c1-27-8-10-30(22-29(27)11-9-28-21-32-25-49-53-41(32)48-24-28)42(59)50-33-13-12-31(34(23-33)44(45,46)47)26-55-19-17-54(18-20-55)16-3-2-7-38(57)51-35-5-4-6-37-40(35)62-56(61-37)36-14-15-39(58)52-43(36)60/h4-6,8,10,12-13,21-25,36H,2-3,7,14-20,26H2,1H3,(H,50,59)(H,51,57)(H,48,49,53)(H,52,58,60).

What are the key properties of N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide has a molecular weight of 849.87 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 175165119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).