tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate

C20H27FN4O5S — CID 170540613

IUPACtert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCCS(=O)(=O)c1c(C)nn(-c2cc(OC3CN(C(=O)OC(C)(C)C)C3)c(F)cn2)c1C
InChIInChI=1S/C20H27FN4O5S/c1-7-31(27,28)18-12(2)23-25(13(18)3)17-8-16(15(21)9-22-17)29-14-10-24(11-14)19(26)30-20(4,5)6/h8-9,14H,7,10-11H2,1-6H3
InChIKeyFSSOAVJIRSFOPL-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 170540613) has the molecular formula C20H27FN4O5S and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID170540613
Molecular FormulaC20H27FN4O5S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Nametert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCCS(=O)(=O)c1c(C)nn(-c2cc(OC3CN(C(=O)OC(C)(C)C)C3)c(F)cn2)c1C
InChIInChI=1S/C20H27FN4O5S/c1-7-31(27,28)18-12(2)23-25(13(18)3)17-8-16(15(21)9-22-17)29-14-10-24(11-14)19(26)30-20(4,5)6/h8-9,14H,7,10-11H2,1-6H3
InChIKeyFSSOAVJIRSFOPL-UHFFFAOYSA-N
XLogP2.81
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[[5-fluoro-2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]azetidine-1-carboxylate
CID 167187799
1-[4-[1-(3,4-dihydropyrazole-2-carbonyl)azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
CID 167187840
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857491
[3-[[2-(4-amino-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857591
2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 166857689
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 174201739
1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide
CID 166857921
1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
CID 166857593
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate (CID 170540613) is tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate is CCS(=O)(=O)c1c(C)nn(-c2cc(OC3CN(C(=O)OC(C)(C)C)C3)c(F)cn2)c1C.
What is the InChIKey of tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is FSSOAVJIRSFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O5S/c1-7-31(27,28)18-12(2)23-25(13(18)3)17-8-16(15(21)9-22-17)29-14-10-24(11-14)19(26)30-20(4,5)6/h8-9,14H,7,10-11H2,1-6H3.
What are the key properties of tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(4-ethylsulfonyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 170540613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).