[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone

C20H20F3N3O2 — CID 166892473

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](OC2C=CC(F)=CC2)CN1C(=O)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-12-19(28-17-4-2-14(21)3-5-17)11-25(12)20(27)26-18(6-7-24-26)13-8-15(22)10-16(23)9-13/h2-4,7-10,12,17-19H,5-6,11H2,1H3/t12-,17?,18+,19+/m1/s1
InChIKeyPTCORLKFRYAPSC-CLOYDKHMSA-N
MW391.39 g/mol
LogP4.09
Rot. Bonds3

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone (PubChem CID 166892473) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone
PubChem CID166892473
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](OC2C=CC(F)=CC2)CN1C(=O)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-12-19(28-17-4-2-14(21)3-5-17)11-25(12)20(27)26-18(6-7-24-26)13-8-15(22)10-16(23)9-13/h2-4,7-10,12,17-19H,5-6,11H2,1H3/t12-,17?,18+,19+/m1/s1
InChIKeyPTCORLKFRYAPSC-CLOYDKHMSA-N
XLogP4.09
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-3-[(5-fluoro-1,2-dihydropyridin-2-yl)oxy]-2-methylazetidin-1-yl]-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 169028208
[(2R,3S)-3-[(5-fluoro-1,2-dihydropyridin-2-yl)oxy]-2-methylazetidin-1-yl]-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 169028220
[(2S,3S)-3-(4-fluorocyclohexyl)oxy-2-methylazetidin-1-yl]-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166892442
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 156785737
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 159933537
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 166747232
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
CID 156785824
[(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-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[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-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone (CID 166892473) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone is C[C@@H]1[C@@H](OC2C=CC(F)=CC2)CN1C(=O)N1N=CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone?
The InChIKey is PTCORLKFRYAPSC-CLOYDKHMSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-19(28-17-4-2-14(21)3-5-17)11-25(12)20(27)26-18(6-7-24-26)13-8-15(22)10-16(23)9-13/h2-4,7-10,12,17-19H,5-6,11H2,1H3/t12-,17?,18+,19+/m1/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone has a molecular weight of 391.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone is sourced from PubChem (CID 166892473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).