2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium

C20H23F2N4O3S+ — CID 174100386

IUPAC2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
SMILESCN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C20H23F2N4O3S/c1-24-17-3-2-15(29-19(21)22)10-16(17)20(18(24)27)4-6-25(7-5-20)12-14-11-23-26(13-14)8-9-30-28/h2-3,10-11,13,19H,4-9,12H2,1H3/q+1
InChIKeyYUJOUTDWWSBGDF-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.42
Rot. Bonds7

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

2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium (PubChem CID 174100386) has the molecular formula C20H23F2N4O3S+ and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium.

Molecular Properties

Compound Name2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
PubChem CID174100386
Molecular FormulaC20H23F2N4O3S+
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
SMILESCN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C20H23F2N4O3S/c1-24-17-3-2-15(29-19(21)22)10-16(17)20(18(24)27)4-6-25(7-5-20)12-14-11-23-26(13-14)8-9-30-28/h2-3,10-11,13,19H,4-9,12H2,1H3/q+1
InChIKeyYUJOUTDWWSBGDF-UHFFFAOYSA-N
XLogP2.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium
CID 174100380
(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
1-methyl-1'-[3-(4-methylpyrazol-1-yl)propyl]spiro[indole-3,4'-piperidine]-2-one
CID 56902357
4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290632
(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195252
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
5-chloro-1-methyl-1'-[2-[4-(1-propan-2-ylsulfonylcyclobutyl)phenoxy]ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 170118896
5-chloro-1'-[2-[2-(1-ethylcyclopropyl)pyrimidin-5-yl]oxyethyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 170118897
5-fluoro-1'-hydroxy-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 70345928
5-methoxy-1-methyl-1'-(2-phenoxyacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 53177255
formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
CID 155869129
ethyl 2-benzyl-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoate
CID 69266254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The IUPAC name of 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium (CID 174100386) is 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium.
What is the SMILES notation for 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The canonical SMILES for 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium is CN1C(=O)C2(CCN(Cc3cnn(CC[S+]=O)c3)CC2)c2cc(OC(F)F)ccc21.
What is the InChIKey of 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
The InChIKey is YUJOUTDWWSBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N4O3S/c1-24-17-3-2-15(29-19(21)22)10-16(17)20(18(24)27)4-6-25(7-5-20)12-14-11-23-26(13-14)8-9-30-28/h2-3,10-11,13,19H,4-9,12H2,1H3/q+1.
What are the key properties of 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium?
2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium has a molecular weight of 437.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(difluoromethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl-oxosulfanium is sourced from PubChem (CID 174100386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).