(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H22F3N3O5S — CID 118742354

IUPAC(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3S.C2HF3O2/c1-26(24,25)22-14-19(16-4-2-3-5-17(16)22)8-12-21(13-9-19)18(23)15-6-10-20-11-7-15;3-2(4,5)1(6)7/h2-7,10-11H,8-9,12-14H2,1H3;(H,6,7)
InChIKeySTENXMSTBOUAJZ-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.67
Rot. Bonds2

About (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742354) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742354
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3S.C2HF3O2/c1-26(24,25)22-14-19(16-4-2-3-5-17(16)22)8-12-21(13-9-19)18(23)15-6-10-20-11-7-15;3-2(4,5)1(6)7/h2-7,10-11H,8-9,12-14H2,1H3;(H,6,7)
InChIKeySTENXMSTBOUAJZ-UHFFFAOYSA-N
XLogP2.67
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1'-(pyridine-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155825279
N,N-dimethyl-2-[1'-(pyridine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848462
1-methylsulfonyl-N-(2-phenylpyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 44573575
1-methylsulfonyl-N-(5-phenyl-1H-pyrazol-3-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 45481798
1-(trifluoromethylsulfonyl)spiro[2H-indole-3,1'-cyclopropane]
CID 102449182
N-[1-(2-fluorophenyl)imidazol-4-yl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 45481803
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
N-phenyl-1-sulfamoylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 18005010
[1-(cyclopropylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857695
N-(4-acetylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide;N-[4-(1-hydroxyethyl)phenyl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 161107271
(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851271
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742354) is (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is STENXMSTBOUAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C2HF3O2/c1-26(24,25)22-14-19(16-4-2-3-5-17(16)22)8-12-21(13-9-19)18(23)15-6-10-20-11-7-15;3-2(4,5)1(6)7/h2-7,10-11H,8-9,12-14H2,1H3;(H,6,7).
What are the key properties of (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.48 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).