[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone

C19H19F2N5O2 — CID 162385799

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
SMILESCc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1C
InChIInChI=1S/C19H19F2N5O2/c1-11-12(2)22-10-23-18(11)28-16-8-25(9-16)19(27)26-17(3-4-24-26)13-5-14(20)7-15(21)6-13/h4-7,10,16-17H,3,8-9H2,1-2H3/t17-/m0/s1
InChIKeyQSBHZBHQBMRKGT-KRWDZBQOSA-N
MW387.39 g/mol
LogP2.99
Rot. Bonds3

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone (PubChem CID 162385799) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
PubChem CID162385799
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
SMILESCc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1C
InChIInChI=1S/C19H19F2N5O2/c1-11-12(2)22-10-23-18(11)28-16-8-25(9-16)19(27)26-17(3-4-24-26)13-5-14(20)7-15(21)6-13/h4-7,10,16-17H,3,8-9H2,1-2H3/t17-/m0/s1
InChIKeyQSBHZBHQBMRKGT-KRWDZBQOSA-N
XLogP2.99
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 175153359
[(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
[(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
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[(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-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857634
[(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
[(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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone (CID 162385799) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone is Cc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1C.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone?
The InChIKey is QSBHZBHQBMRKGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-11-12(2)22-10-23-18(11)28-16-8-25(9-16)19(27)26-17(3-4-24-26)13-5-14(20)7-15(21)6-13/h4-7,10,16-17H,3,8-9H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone has a molecular weight of 387.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone is sourced from PubChem (CID 162385799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).