[(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

C22H18F3N5O2S — CID 166857843

IUPAC[(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
SMILESCc1ncsc1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C22H18F3N5O2S/c1-12-21(33-11-27-12)18-7-20(17(25)8-26-18)32-16-9-29(10-16)22(31)30-19(2-3-28-30)13-4-14(23)6-15(24)5-13/h3-8,11,16,19H,2,9-10H2,1H3/t19-/m0/s1
InChIKeyCYWYIIMDLGDXAU-IBGZPJMESA-N
MW473.48 g/mol
LogP4.55
Rot. Bonds4

About [(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

[(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 (PubChem CID 166857843) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166857843
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name[(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
SMILESCc1ncsc1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C22H18F3N5O2S/c1-12-21(33-11-27-12)18-7-20(17(25)8-26-18)32-16-9-29(10-16)22(31)30-19(2-3-28-30)13-4-14(23)6-15(24)5-13/h3-8,11,16,19H,2,9-10H2,1H3/t19-/m0/s1
InChIKeyCYWYIIMDLGDXAU-IBGZPJMESA-N
XLogP4.55
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

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
[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
[(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-[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
[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-[[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
[(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
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-(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
[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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ncsc1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.
What is the InChIKey of [(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?
The InChIKey is CYWYIIMDLGDXAU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-12-21(33-11-27-12)18-7-20(17(25)8-26-18)32-16-9-29(10-16)22(31)30-19(2-3-28-30)13-4-14(23)6-15(24)5-13/h3-8,11,16,19H,2,9-10H2,1H3/t19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166857843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).