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

C21H26ClF2N3O3S — CID 169138451

IUPAC(1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)OCC(F)(F)c1ccc(Cl)cc12
InChIInChI=1S/C21H26ClF2N3O3S/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-30-20)5-6-26(15)12-16-11-25-27(13-16)7-8-31(2,28)29/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20+/m0/s1
InChIKeyQTTUFBHFFLLDQE-MGPUTAFESA-N
MW473.97 g/mol
LogP3.58
Rot. Bonds5

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

(1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] (PubChem CID 169138451) has the molecular formula C21H26ClF2N3O3S and a molecular weight of 473.97 g/mol. Its IUPAC name is (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
PubChem CID169138451
Molecular FormulaC21H26ClF2N3O3S
Molecular Weight473.97 g/mol
Exact Mass473.14
IUPAC Name(1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)OCC(F)(F)c1ccc(Cl)cc12
InChIInChI=1S/C21H26ClF2N3O3S/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-30-20)5-6-26(15)12-16-11-25-27(13-16)7-8-31(2,28)29/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20+/m0/s1
InChIKeyQTTUFBHFFLLDQE-MGPUTAFESA-N
XLogP3.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] 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 (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The IUPAC name of (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] (CID 169138451) is (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine].
What is the SMILES notation for (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The canonical SMILES for (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)OCC(F)(F)c1ccc(Cl)cc12.
What is the InChIKey of (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
The InChIKey is QTTUFBHFFLLDQE-MGPUTAFESA-N. The full InChI is InChI=1S/C21H26ClF2N3O3S/c1-15-10-20(19-9-17(22)3-4-18(19)21(23,24)14-30-20)5-6-26(15)12-16-11-25-27(13-16)7-8-31(2,28)29/h3-4,9,11,13,15H,5-8,10,12,14H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine]?
(1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] has a molecular weight of 473.97 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'S)-7-chloro-4,4-difluoro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[3H-isochromene-1,4'-piperidine] is sourced from PubChem (CID 169138451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).