3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C34H33F3N8O4 — CID 162373582

IUPAC3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H33F3N8O4/c35-34(36,37)33(9-10-33)31(49)42-14-11-32(12-15-42,19-43-13-8-26(43)41-38)44-18-20(17-39-44)16-21-4-5-24-28-22(21)2-1-3-23(28)30(48)45(24)25-6-7-27(46)40-29(25)47/h1-5,17-18,25H,6-16,19H2,(H,40,46,47)
InChIKeyCADSMHRNDRYZDB-UHFFFAOYSA-N
MW674.68 g/mol
LogP3.39
Rot. Bonds7

About 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 162373582) has the molecular formula C34H33F3N8O4 and a molecular weight of 674.68 g/mol. Its IUPAC name is 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID162373582
Molecular FormulaC34H33F3N8O4
Molecular Weight674.68 g/mol
Exact Mass674.26
IUPAC Name3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H33F3N8O4/c35-34(36,37)33(9-10-33)31(49)42-14-11-32(12-15-42,19-43-13-8-26(43)41-38)44-18-20(17-39-44)16-21-4-5-24-28-22(21)2-1-3-23(28)30(48)45(24)25-6-7-27(46)40-29(25)47/h1-5,17-18,25H,6-16,19H2,(H,40,46,47)
InChIKeyCADSMHRNDRYZDB-UHFFFAOYSA-N
XLogP3.39
TPSA144.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.68
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate
CID 155194938
6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 162373593
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-isocyanopiperidine-1-carboxylate
CID 164836537
3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208160
4-(aminomethyl)-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carbaldehyde;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
CID 155710171
3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194943
(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167187644
3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208151
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
3-[6-[[1-[1-(3-methyl-3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194778
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 162373582) is 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is [N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is CADSMHRNDRYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O4/c35-34(36,37)33(9-10-33)31(49)42-14-11-32(12-15-42,19-43-13-8-26(43)41-38)44-18-20(17-39-44)16-21-4-5-24-28-22(21)2-1-3-23(28)30(48)45(24)25-6-7-27(46)40-29(25)47/h1-5,17-18,25H,6-16,19H2,(H,40,46,47).
What are the key properties of 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 674.68 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 162373582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).