[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

C22H18ClF3N6O2 — CID 166857812

IUPAC[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
SMILESCn1ncc(Cl)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C22H18ClF3N6O2/c1-30-21(16(23)8-29-30)18-7-20(17(26)9-27-18)34-15-10-31(11-15)22(33)32-19(2-3-28-32)12-4-13(24)6-14(25)5-12/h3-9,15,19H,2,10-11H2,1H3/t19-/m0/s1
InChIKeyXNCMXXVEXJGCEP-IBGZPJMESA-N
MW490.87 g/mol
LogP4.17
Rot. Bonds4

About [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

[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 (PubChem CID 166857812) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166857812
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name[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
SMILESCn1ncc(Cl)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C22H18ClF3N6O2/c1-30-21(16(23)8-29-30)18-7-20(17(26)9-27-18)34-15-10-31(11-15)22(33)32-19(2-3-28-32)12-4-13(24)6-14(25)5-12/h3-9,15,19H,2,10-11H2,1H3/t19-/m0/s1
InChIKeyXNCMXXVEXJGCEP-IBGZPJMESA-N
XLogP4.17
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(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
[(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
[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
5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide
CID 170540643
5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile
CID 167187959
[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 167187523
[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-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethyl-N-(oxetan-3-yl)pyrazole-5-carboxamide
CID 174204923
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1ncc(Cl)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.
What is the InChIKey of [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?
The InChIKey is XNCMXXVEXJGCEP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-30-21(16(23)8-29-30)18-7-20(17(26)9-27-18)34-15-10-31(11-15)22(33)32-19(2-3-28-32)12-4-13(24)6-14(25)5-12/h3-9,15,19H,2,10-11H2,1H3/t19-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 490.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166857812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).