[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C21H25F3N6O2S — CID 175975398

IUPAC[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILES[H]N=S(=O)(c1cccc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)c1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O2S/c22-21(23,24)33(25,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-30(13-20)19(31)29-5-4-16(11-29)18-10-26-28-27-18/h1-3,7,10,15-16,25H,4-6,8-9,11-13H2,(H,26,27,28)/t16-,33?/m0/s1
InChIKeyUCVXIATWFSZTCW-PKSJVXGASA-N
MW482.53 g/mol
LogP3.59
Rot. Bonds4

About [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 175975398) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID175975398
Molecular FormulaC21H25F3N6O2S
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILES[H]N=S(=O)(c1cccc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)c1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O2S/c22-21(23,24)33(25,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-30(13-20)19(31)29-5-4-16(11-29)18-10-26-28-27-18/h1-3,7,10,15-16,25H,4-6,8-9,11-13H2,(H,26,27,28)/t16-,33?/m0/s1
InChIKeyUCVXIATWFSZTCW-PKSJVXGASA-N
XLogP3.59
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636307
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636315
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
CID 170636484
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974871
[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974979
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975118
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975339
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975341
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975399
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 176889914
[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636258
2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile
CID 175974853

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 175975398) is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is [H]N=S(=O)(c1cccc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)c1)C(F)(F)F.
What is the InChIKey of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is UCVXIATWFSZTCW-PKSJVXGASA-N. The full InChI is InChI=1S/C21H25F3N6O2S/c22-21(23,24)33(25,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-30(13-20)19(31)29-5-4-16(11-29)18-10-26-28-27-18/h1-3,7,10,15-16,25H,4-6,8-9,11-13H2,(H,26,27,28)/t16-,33?/m0/s1.
What are the key properties of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 482.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 175975398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).