[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone

C22H20F3N7O2 — CID 166857634

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESCc1nn(C)cc1-c1ncc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1
InChIInChI=1S/C22H20F3N7O2/c1-12-17(11-30(2)29-12)20-26-8-18(25)21(28-20)34-16-9-31(10-16)22(33)32-19(3-4-27-32)13-5-14(23)7-15(24)6-13/h4-8,11,16,19H,3,9-10H2,1-2H3/t19-/m0/s1
InChIKeyDMECUZNGNUEOKS-IBGZPJMESA-N
MW471.44 g/mol
LogP3.22
Rot. Bonds4

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 166857634) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
PubChem CID166857634
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESCc1nn(C)cc1-c1ncc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1
InChIInChI=1S/C22H20F3N7O2/c1-12-17(11-30(2)29-12)20-26-8-18(25)21(28-20)34-16-9-31(10-16)22(33)32-19(3-4-27-32)13-5-14(23)7-15(24)6-13/h4-8,11,16,19H,3,9-10H2,1-2H3/t19-/m0/s1
InChIKeyDMECUZNGNUEOKS-IBGZPJMESA-N
XLogP3.22
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857616
5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide
CID 170540604
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857708
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166747393
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857448
[(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
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 170540603
[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
1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile
CID 174205945
[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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 166857634) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is Cc1nn(C)cc1-c1ncc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The InChIKey is DMECUZNGNUEOKS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12-17(11-30(2)29-12)20-26-8-18(25)21(28-20)34-16-9-31(10-16)22(33)32-19(3-4-27-32)13-5-14(23)7-15(24)6-13/h4-8,11,16,19H,3,9-10H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 471.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 166857634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).