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

C29H28F3N7O2 — CID 162373593

IUPAC6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILES[N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H28F3N7O2/c30-29(31,32)28(7-8-28)26(41)37-12-9-27(10-13-37,17-38-11-6-23(38)36-33)39-16-18(15-34-39)14-19-4-5-22-24-20(19)2-1-3-21(24)25(40)35-22/h1-5,15-16H,6-14,17H2,(H,35,40)
InChIKeyLKKNWQSUTDDBRV-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.19
Rot. Bonds6

About 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

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 (PubChem CID 162373593) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID162373593
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILES[N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H28F3N7O2/c30-29(31,32)28(7-8-28)26(41)37-12-9-27(10-13-37,17-38-11-6-23(38)36-33)39-16-18(15-34-39)14-19-4-5-22-24-20(19)2-1-3-21(24)25(40)35-22/h1-5,15-16H,6-14,17H2,(H,35,40)
InChIKeyLKKNWQSUTDDBRV-UHFFFAOYSA-N
XLogP4.19
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=C1CCN1CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is LKKNWQSUTDDBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c30-29(31,32)28(7-8-28)26(41)37-12-9-27(10-13-37,17-38-11-6-23(38)36-33)39-16-18(15-34-39)14-19-4-5-22-24-20(19)2-1-3-21(24)25(40)35-22/h1-5,15-16H,6-14,17H2,(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 563.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162373593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).