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

C21H24F4N6O2S — CID 176889918

IUPAC[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILES[H]N=S(=O)(c1ccc(CC2CC3(C2)CN(C(=O)N2CCC(c4ncn[nH]4)C2)C3)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H24F4N6O2S/c22-17-6-16(34(26,33)21(23,24)25)2-1-14(17)5-13-7-20(8-13)10-31(11-20)19(32)30-4-3-15(9-30)18-27-12-28-29-18/h1-2,6,12-13,15,26H,3-5,7-11H2,(H,27,28,29)
InChIKeyMOEFLCXVMRUUDC-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.73
Rot. Bonds4

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

[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 176889918) has the molecular formula C21H24F4N6O2S and a molecular weight of 500.52 g/mol. Its IUPAC name is [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID176889918
Molecular FormulaC21H24F4N6O2S
Molecular Weight500.52 g/mol
Exact Mass500.16
IUPAC Name[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILES[H]N=S(=O)(c1ccc(CC2CC3(C2)CN(C(=O)N2CCC(c4ncn[nH]4)C2)C3)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H24F4N6O2S/c22-17-6-16(34(26,33)21(23,24)25)2-1-14(17)5-13-7-20(8-13)10-31(11-20)19(32)30-4-3-15(9-30)18-27-12-28-29-18/h1-2,6,12-13,15,26H,3-5,7-11H2,(H,27,28,29)
InChIKeyMOEFLCXVMRUUDC-UHFFFAOYSA-N
XLogP3.73
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975100
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142
methyl 5-[[2-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
CID 175974824
[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone
CID 175974798
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonimidoyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105118
[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975032
[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975244
[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176654792
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975271
(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784906

Frequently Asked Questions

What is the IUPAC name of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 176889918) is [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is [H]N=S(=O)(c1ccc(CC2CC3(C2)CN(C(=O)N2CCC(c4ncn[nH]4)C2)C3)c(F)c1)C(F)(F)F.
What is the InChIKey of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MOEFLCXVMRUUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N6O2S/c22-17-6-16(34(26,33)21(23,24)25)2-1-14(17)5-13-7-20(8-13)10-31(11-20)19(32)30-4-3-15(9-30)18-27-12-28-29-18/h1-2,6,12-13,15,26H,3-5,7-11H2,(H,27,28,29).
What are the key properties of [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 500.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 176889918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).