[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C21H23F4N5O3S — CID 170636307

IUPAC[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cc(F)cc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H23F4N5O3S/c22-16-4-13(5-17(6-16)34(32,33)21(23,24)25)3-14-7-20(8-14)11-30(12-20)19(31)29-2-1-15(10-29)18-9-26-28-27-18/h4-6,9,14-15H,1-3,7-8,10-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyKDHDQLHXPGCKMY-HNNXBMFYSA-N
MW501.51 g/mol
LogP3.10
Rot. Bonds4

About [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636307) has the molecular formula C21H23F4N5O3S and a molecular weight of 501.51 g/mol. Its IUPAC name is [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636307
Molecular FormulaC21H23F4N5O3S
Molecular Weight501.51 g/mol
Exact Mass501.15
IUPAC Name[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cc(F)cc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H23F4N5O3S/c22-16-4-13(5-17(6-16)34(32,33)21(23,24)25)3-14-7-20(8-14)11-30(12-20)19(31)29-2-1-15(10-29)18-9-26-28-27-18/h4-6,9,14-15H,1-3,7-8,10-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyKDHDQLHXPGCKMY-HNNXBMFYSA-N
XLogP3.10
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[[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 [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(CC(Cc3cc(F)cc(S(=O)(=O)C(F)(F)F)c3)C2)C1.
What is the InChIKey of [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KDHDQLHXPGCKMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F4N5O3S/c22-16-4-13(5-17(6-16)34(32,33)21(23,24)25)3-14-7-20(8-14)11-30(12-20)19(31)29-2-1-15(10-29)18-9-26-28-27-18/h4-6,9,14-15H,1-3,7-8,10-12H2,(H,26,27,28)/t15-/m0/s1.
What are the key properties of [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 501.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).