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

C25H26F2N4O3 — CID 155207689

IUPACtert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-11-9-16(10-12-30)31-14-15(13-28-31)25(26,27)19-7-8-20-21-17(19)5-4-6-18(21)22(32)29-20/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,32)
InChIKeyAMUSZGWMUVFEAU-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.31
Rot. Bonds3

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

tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155207689) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155207689
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-11-9-16(10-12-30)31-14-15(13-28-31)25(26,27)19-7-8-20-21-17(19)5-4-6-18(21)22(32)29-20/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,32)
InChIKeyAMUSZGWMUVFEAU-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155207689) is tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AMUSZGWMUVFEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-24(2,3)34-23(33)30-11-9-16(10-12-30)31-14-15(13-28-31)25(26,27)19-7-8-20-21-17(19)5-4-6-18(21)22(32)29-20/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[difluoro-(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 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).