[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone

C19H19F3N6O3 — CID 166747393

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2nc(NCCO)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F3N6O3/c20-12-5-11(6-13(21)7-12)16-1-2-25-28(16)19(30)27-9-14(10-27)31-17-15(22)8-24-18(26-17)23-3-4-29/h2,5-8,14,16,29H,1,3-4,9-10H2,(H,23,24,26)
InChIKeyFVQYUEBCHXHBNS-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.91
Rot. Bonds6

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 166747393) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
PubChem CID166747393
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2nc(NCCO)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F3N6O3/c20-12-5-11(6-13(21)7-12)16-1-2-25-28(16)19(30)27-9-14(10-27)31-17-15(22)8-24-18(26-17)23-3-4-29/h2,5-8,14,16,29H,1,3-4,9-10H2,(H,23,24,26)
InChIKeyFVQYUEBCHXHBNS-UHFFFAOYSA-N
XLogP1.91
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(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-[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-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857634
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
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-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799
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
[(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-[[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-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[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 [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 166747393) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone is O=C(N1CC(Oc2nc(NCCO)ncc2F)C1)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone?
The InChIKey is FVQYUEBCHXHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c20-12-5-11(6-13(21)7-12)16-1-2-25-28(16)19(30)27-9-14(10-27)31-17-15(22)8-24-18(26-17)23-3-4-29/h2,5-8,14,16,29H,1,3-4,9-10H2,(H,23,24,26).
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 436.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 166747393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).