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

C21H23F2N5O3 — CID 162385793

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESCc1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)cc(C(C)(C)O)n1
InChIInChI=1S/C21H23F2N5O3/c1-12-25-18(21(2,3)30)9-19(26-12)31-16-10-27(11-16)20(29)28-17(4-5-24-28)13-6-14(22)8-15(23)7-13/h5-9,16-17,30H,4,10-11H2,1-3H3/t17-/m0/s1
InChIKeyIIJVJUWEBJFTAZ-KRWDZBQOSA-N
MW431.44 g/mol
LogP2.91
Rot. Bonds4

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 162385793) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone
PubChem CID162385793
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESCc1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)cc(C(C)(C)O)n1
InChIInChI=1S/C21H23F2N5O3/c1-12-25-18(21(2,3)30)9-19(26-12)31-16-10-27(11-16)20(29)28-17(4-5-24-28)13-6-14(22)8-15(23)7-13/h5-9,16-17,30H,4,10-11H2,1-3H3/t17-/m0/s1
InChIKeyIIJVJUWEBJFTAZ-KRWDZBQOSA-N
XLogP2.91
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[(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-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid
CID 156785731
[(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-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503
[(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
[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-[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
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166747393
[3-[(5-cyclopenta-1,3-dien-1-yl-2-fluoro-3-pyridinyl)oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 163697409

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 162385793) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone is Cc1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)cc(C(C)(C)O)n1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The InChIKey is IIJVJUWEBJFTAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-12-25-18(21(2,3)30)9-19(26-12)31-16-10-27(11-16)20(29)28-17(4-5-24-28)13-6-14(22)8-15(23)7-13/h5-9,16-17,30H,4,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 431.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 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-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 162385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).