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

C31H29F3N8O4 — CID 155194504

IUPAC3-[6-[[1-[4-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[N-]=[N+]=NCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H29F3N8O4/c32-31(33,34)30(8-9-30)28(46)40-12-10-29(11-13-40,17-36-39-35)41-16-18(15-37-41)14-19-4-5-22-25-20(19)2-1-3-21(25)27(45)42(22)23-6-7-24(43)38-26(23)44/h1-5,15-16,23H,6-14,17H2,(H,38,43,44)
InChIKeyUFNHAIXWCJULCT-UHFFFAOYSA-N
MW634.62 g/mol
LogP4.36
Rot. Bonds7

About 3-[6-[[1-[4-(azidomethyl)-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-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194504) has the molecular formula C31H29F3N8O4 and a molecular weight of 634.62 g/mol. Its IUPAC name is 3-[6-[[1-[4-(azidomethyl)-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-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155194504
Molecular FormulaC31H29F3N8O4
Molecular Weight634.62 g/mol
Exact Mass634.23
IUPAC Name3-[6-[[1-[4-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[N-]=[N+]=NCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H29F3N8O4/c32-31(33,34)30(8-9-30)28(46)40-12-10-29(11-13-40,17-36-39-35)41-16-18(15-37-41)14-19-4-5-22-25-20(19)2-1-3-21(25)27(45)42(22)23-6-7-24(43)38-26(23)44/h1-5,15-16,23H,6-14,17H2,(H,38,43,44)
InChIKeyUFNHAIXWCJULCT-UHFFFAOYSA-N
XLogP4.36
TPSA153.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[4-(azidomethyl)-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-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194504) is 3-[6-[[1-[4-(azidomethyl)-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-(azidomethyl)-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-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is [N-]=[N+]=NCC1(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-(azidomethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is UFNHAIXWCJULCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O4/c32-31(33,34)30(8-9-30)28(46)40-12-10-29(11-13-40,17-36-39-35)41-16-18(15-37-41)14-19-4-5-22-25-20(19)2-1-3-21(25)27(45)42(22)23-6-7-24(43)38-26(23)44/h1-5,15-16,23H,6-14,17H2,(H,38,43,44).
What are the key properties of 3-[6-[[1-[4-(azidomethyl)-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-(azidomethyl)-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 634.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[4-(azidomethyl)-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 155194504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).