[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone

C21H16F3N5O2S — CID 166857557

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2cc(-c3cncs3)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F3N5O2S/c22-13-3-12(4-14(23)5-13)18-1-2-27-29(18)21(30)28-9-15(10-28)31-19-6-17(26-7-16(19)24)20-8-25-11-32-20/h2-8,11,15,18H,1,9-10H2
InChIKeyQMACYDQBUJXTCH-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.24
Rot. Bonds4

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 166857557) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID166857557
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2cc(-c3cncs3)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F3N5O2S/c22-13-3-12(4-14(23)5-13)18-1-2-27-29(18)21(30)28-9-15(10-28)31-19-6-17(26-7-16(19)24)20-8-25-11-32-20/h2-8,11,15,18H,1,9-10H2
InChIKeyQMACYDQBUJXTCH-UHFFFAOYSA-N
XLogP4.24
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857843
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1-methylimidazol-2-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857630
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857662
[3-[[2-(4-chloro-1-methylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857812
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857869
3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 167187793
5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile
CID 166857882
5-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxamide
CID 174200499
[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 163857139
[(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-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503
[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

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone (CID 166857557) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(N1CC(Oc2cc(-c3cncs3)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is QMACYDQBUJXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c22-13-3-12(4-14(23)5-13)18-1-2-27-29(18)21(30)28-9-15(10-28)31-19-6-17(26-7-16(19)24)20-8-25-11-32-20/h2-8,11,15,18H,1,9-10H2.
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 459.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166857557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).