tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid

C16H25F3N4O3S — CID 174187853

IUPACtert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.C2HF3O2/c1-13(2,3)20(19)17-12-11-4-7-16-18(11)10-14(12)5-8-15-9-6-14;3-2(4,5)1(6)7/h4,7,12,15,17H,5-6,8-10H2,1-3H3;(H,6,7)/t12-,20?;/m1./s1
InChIKeyXKCDQTBDXGILQA-IRYQMJBDSA-N
MW410.46 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid

tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid (PubChem CID 174187853) has the molecular formula C16H25F3N4O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid
PubChem CID174187853
Molecular FormulaC16H25F3N4O3S
Molecular Weight410.46 g/mol
Exact Mass410.16
IUPAC Nametert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.C2HF3O2/c1-13(2,3)20(19)17-12-11-4-7-16-18(11)10-14(12)5-8-15-9-6-14;3-2(4,5)1(6)7/h4,7,12,15,17H,5-6,8-10H2,1-3H3;(H,6,7)/t12-,20?;/m1./s1
InChIKeyXKCDQTBDXGILQA-IRYQMJBDSA-N
XLogP1.99
TPSA102.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid (CID 174187853) is tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid is CC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid?
The InChIKey is XKCDQTBDXGILQA-IRYQMJBDSA-N. The full InChI is InChI=1S/C14H24N4OS.C2HF3O2/c1-13(2,3)20(19)17-12-11-4-7-16-18(11)10-14(12)5-8-15-9-6-14;3-2(4,5)1(6)7/h4,7,12,15,17H,5-6,8-10H2,1-3H3;(H,6,7)/t12-,20?;/m1./s1.
What are the key properties of tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid?
tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174187853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).