5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one

C20H24ClFN4OS — CID 169137887

IUPAC5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCSCCn1cc(CN2CCC3(CC2C)C(=O)Nc2c(F)cc(Cl)cc23)cn1
InChIInChI=1S/C20H24ClFN4OS/c1-13-9-20(16-7-15(21)8-17(22)18(16)24-19(20)27)3-4-25(13)11-14-10-23-26(12-14)5-6-28-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,24,27)
InChIKeyZYMSXIDIDWFMSN-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.91
Rot. Bonds5

About 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 169137887) has the molecular formula C20H24ClFN4OS and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID169137887
Molecular FormulaC20H24ClFN4OS
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCSCCn1cc(CN2CCC3(CC2C)C(=O)Nc2c(F)cc(Cl)cc23)cn1
InChIInChI=1S/C20H24ClFN4OS/c1-13-9-20(16-7-15(21)8-17(22)18(16)24-19(20)27)3-4-25(13)11-14-10-23-26(12-14)5-6-28-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,24,27)
InChIKeyZYMSXIDIDWFMSN-UHFFFAOYSA-N
XLogP3.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170109485
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine
CID 169139059
(1R,2'S)-7-chloro-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138083
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372
2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
CID 169138418
(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
CID 170107553
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
CID 120839321
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
CID 120837087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 169137887) is 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is CSCCn1cc(CN2CCC3(CC2C)C(=O)Nc2c(F)cc(Cl)cc23)cn1.
What is the InChIKey of 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is ZYMSXIDIDWFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4OS/c1-13-9-20(16-7-15(21)8-17(22)18(16)24-19(20)27)3-4-25(13)11-14-10-23-26(12-14)5-6-28-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,24,27).
What are the key properties of 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 422.96 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 169137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).