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

C21H24F3N5O3S — CID 175975339

IUPAC[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)33(31,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-29(13-20)19(30)28-5-4-16(11-28)18-10-25-27-26-18/h1-3,7,10,15-16H,4-6,8-9,11-13H2,(H,25,26,27)/t16-/m0/s1
InChIKeyFJTQMMGTQAIXOW-INIZCTEOSA-N
MW483.52 g/mol
LogP2.96
Rot. Bonds4

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

[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 175975339) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID175975339
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)33(31,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-29(13-20)19(30)28-5-4-16(11-28)18-10-25-27-26-18/h1-3,7,10,15-16H,4-6,8-9,11-13H2,(H,25,26,27)/t16-/m0/s1
InChIKeyFJTQMMGTQAIXOW-INIZCTEOSA-N
XLogP2.96
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975341
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975398
[(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-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 175975339) is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)C2)C1.
What is the InChIKey of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is FJTQMMGTQAIXOW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c22-21(23,24)33(31,32)17-3-1-2-14(7-17)6-15-8-20(9-15)12-29(13-20)19(30)28-5-4-16(11-28)18-10-25-27-26-18/h1-3,7,10,15-16H,4-6,8-9,11-13H2,(H,25,26,27)/t16-/m0/s1.
What are the key properties of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 483.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 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-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 175975339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).