(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]

C21H26ClF2N3OS — CID 169138011

IUPAC(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
SMILESCSCCn1cc(CN2CCC3(C[C@@H]2C)OCC(F)(F)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C21H26ClF2N3OS/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-28-20)5-6-26(15)12-16-11-25-27(13-16)7-8-29-2/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20?/m0/s1
InChIKeyQQVKIFXWCWAYGA-OOJLDXBWSA-N
MW441.98 g/mol
LogP4.90
Rot. Bonds5

About (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]

(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] (PubChem CID 169138011) has the molecular formula C21H26ClF2N3OS and a molecular weight of 441.98 g/mol. Its IUPAC name is (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine].

Molecular Properties

Compound Name(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
PubChem CID169138011
Molecular FormulaC21H26ClF2N3OS
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
SMILESCSCCn1cc(CN2CCC3(C[C@@H]2C)OCC(F)(F)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C21H26ClF2N3OS/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-28-20)5-6-26(15)12-16-11-25-27(13-16)7-8-29-2/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20?/m0/s1
InChIKeyQQVKIFXWCWAYGA-OOJLDXBWSA-N
XLogP4.90
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The IUPAC name of (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] (CID 169138011) is (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine].
What is the SMILES notation for (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The canonical SMILES for (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] is CSCCn1cc(CN2CCC3(C[C@@H]2C)OCC(F)(F)c2ccc(Cl)cc23)cn1.
What is the InChIKey of (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The InChIKey is QQVKIFXWCWAYGA-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H26ClF2N3OS/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-28-20)5-6-26(15)12-16-11-25-27(13-16)7-8-29-2/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20?/m0/s1.
What are the key properties of (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
(2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] has a molecular weight of 441.98 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] is sourced from PubChem (CID 169138011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).