2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium

C20H22F3N4O2S+ — CID 174100380

IUPAC2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
SMILESCN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H22F3N4O2S/c1-25-17-3-2-15(20(21,22)23)10-16(17)19(18(25)28)4-6-26(7-5-19)12-14-11-24-27(13-14)8-9-30-29/h2-3,10-11,13H,4-9,12H2,1H3/q+1
InChIKeyIGVRJZXZWAPALT-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium

2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium (PubChem CID 174100380) has the molecular formula C20H22F3N4O2S+ and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium.

Molecular Properties

Compound Name2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
PubChem CID174100380
Molecular FormulaC20H22F3N4O2S+
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Name2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
SMILESCN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H22F3N4O2S/c1-25-17-3-2-15(20(21,22)23)10-16(17)19(18(25)28)4-6-26(7-5-19)12-14-11-24-27(13-14)8-9-30-29/h2-3,10-11,13H,4-9,12H2,1H3/q+1
InChIKeyIGVRJZXZWAPALT-UHFFFAOYSA-N
XLogP2.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
CID 174100386
1-methyl-1'-[3-(4-methylpyrazol-1-yl)propyl]spiro[indole-3,4'-piperidine]-2-one
CID 56902357
(2'S,3R)-5-chloro-1,2'-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[indole-3,4'-piperidine]-2-one
CID 169138293
5-fluoro-1'-hydroxy-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 70345928
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
2-[4-[[2-methyl-5-(trifluoromethyl)anilino]methyl]pyrazol-1-yl]ethanol
CID 66480146
1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one
CID 102357531
formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
CID 155869129
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
3-hydroxy-1-methyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 44603962
CID 59909654
CID 59909654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The IUPAC name of 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium (CID 174100380) is 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium.
What is the SMILES notation for 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The canonical SMILES for 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium is CN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The InChIKey is IGVRJZXZWAPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N4O2S/c1-25-17-3-2-15(20(21,22)23)10-16(17)19(18(25)28)4-6-26(7-5-19)12-14-11-24-27(13-14)8-9-30-29/h2-3,10-11,13H,4-9,12H2,1H3/q+1.
What are the key properties of 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium has a molecular weight of 439.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium is sourced from PubChem (CID 174100380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).