tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H26F2N4O3 — CID 155194581

IUPACtert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)C(F)(F)C1
InChIInChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-10-9-20(25(26,27)14-30)31-13-15(12-28-31)11-16-7-8-19-21-17(16)5-4-6-18(21)22(32)29-19/h4-8,12-13,20H,9-11,14H2,1-3H3,(H,29,32)
InChIKeyLVFGBQKULFBEJE-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194581) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155194581
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)C(F)(F)C1
InChIInChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-10-9-20(25(26,27)14-30)31-13-15(12-28-31)11-16-7-8-19-21-17(16)5-4-6-18(21)22(32)29-19/h4-8,12-13,20H,9-11,14H2,1-3H3,(H,29,32)
InChIKeyLVFGBQKULFBEJE-UHFFFAOYSA-N
XLogP5.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194581) is tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LVFGBQKULFBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-10-9-20(25(26,27)14-30)31-13-15(12-28-31)11-16-7-8-19-21-17(16)5-4-6-18(21)22(32)29-19/h4-8,12-13,20H,9-11,14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).