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

C45H44F3N9O6 — CID 175165121

IUPACN-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCCC(=O)Nc4cccc5c4ON(C4CCC(=O)NC4=O)O5)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIInChI=1S/C45H44F3N9O6/c1-28-9-11-31(23-30(28)12-10-29-22-33-26-50-54-42(33)49-25-29)43(60)51-34-14-13-32(35(24-34)45(46,47)48)27-56-20-18-55(19-21-56)17-4-2-3-8-39(58)52-36-6-5-7-38-41(36)63-57(62-38)37-15-16-40(59)53-44(37)61/h5-7,9,11,13-14,22-26,37H,2-4,8,15-21,27H2,1H3,(H,51,60)(H,52,58)(H,49,50,54)(H,53,59,61)
InChIKeyBSYJMCABDLVTLD-UHFFFAOYSA-N
MW863.90 g/mol
LogP5.96
Rot. Bonds12

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

N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (PubChem CID 175165121) has the molecular formula C45H44F3N9O6 and a molecular weight of 863.90 g/mol. Its IUPAC name is N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
PubChem CID175165121
Molecular FormulaC45H44F3N9O6
Molecular Weight863.90 g/mol
Exact Mass863.34
IUPAC NameN-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCCCCC(=O)Nc4cccc5c4ON(C4CCC(=O)NC4=O)O5)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIInChI=1S/C45H44F3N9O6/c1-28-9-11-31(23-30(28)12-10-29-22-33-26-50-54-42(33)49-25-29)43(60)51-34-14-13-32(35(24-34)45(46,47)48)27-56-20-18-55(19-21-56)17-4-2-3-8-39(58)52-36-6-5-7-38-41(36)63-57(62-38)37-15-16-40(59)53-44(37)61/h5-7,9,11,13-14,22-26,37H,2-4,8,15-21,27H2,1H3,(H,51,60)(H,52,58)(H,49,50,54)(H,53,59,61)
InChIKeyBSYJMCABDLVTLD-UHFFFAOYSA-N
XLogP5.96
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.90
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (CID 175165121) is N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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(CCCCCC(=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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?
The InChIKey is BSYJMCABDLVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N9O6/c1-28-9-11-31(23-30(28)12-10-29-22-33-26-50-54-42(33)49-25-29)43(60)51-34-14-13-32(35(24-34)45(46,47)48)27-56-20-18-55(19-21-56)17-4-2-3-8-39(58)52-36-6-5-7-38-41(36)63-57(62-38)37-15-16-40(59)53-44(37)61/h5-7,9,11,13-14,22-26,37H,2-4,8,15-21,27H2,1H3,(H,51,60)(H,52,58)(H,49,50,54)(H,53,59,61).
What are the key properties of N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?
N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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 863.90 g/mol, XLogP of 5.96, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3,2-benzodioxazol-4-yl]amino]-6-oxohexyl]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 175165121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).