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

C25H26F2N4O3 — CID 155208169

IUPACtert-butyl (4S)-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)N1CC[C@H](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)/t20-/m0/s1
InChIKeyLVFGBQKULFBEJE-FQEVSTJZSA-N
MW468.50 g/mol
LogP5.01
Rot. Bonds3

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

tert-butyl (4S)-3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155208169) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl (4S)-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 (4S)-3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155208169
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Nametert-butyl (4S)-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)N1CC[C@H](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)/t20-/m0/s1
InChIKeyLVFGBQKULFBEJE-FQEVSTJZSA-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 (4S)-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 (4S)-3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155208169) is tert-butyl (4S)-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 (4S)-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 (4S)-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)N1CC[C@H](n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LVFGBQKULFBEJE-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (4S)-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 (4S)-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 155208169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).