[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C26H26F3N7O2 — CID 163857139

IUPAC[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nn(C2CNC2)c(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C26H26F3N7O2/c1-14-25(15(2)35(33-14)19-9-30-10-19)22-8-24(21(29)11-31-22)38-20-12-34(13-20)26(37)36-23(3-4-32-36)16-5-17(27)7-18(28)6-16/h4-8,11,19-20,23,30H,3,9-10,12-13H2,1-2H3/t23-/m0/s1
InChIKeyOZGOBRRFHQRAKB-QHCPKHFHSA-N
MW525.54 g/mol
LogP3.74
Rot. Bonds5

About [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 163857139) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID163857139
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nn(C2CNC2)c(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
InChIInChI=1S/C26H26F3N7O2/c1-14-25(15(2)35(33-14)19-9-30-10-19)22-8-24(21(29)11-31-22)38-20-12-34(13-20)26(37)36-23(3-4-32-36)16-5-17(27)7-18(28)6-16/h4-8,11,19-20,23,30H,3,9-10,12-13H2,1-2H3/t23-/m0/s1
InChIKeyOZGOBRRFHQRAKB-QHCPKHFHSA-N
XLogP3.74
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone with MolForge

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Related Compounds

3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 167187784
[(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
[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
[(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-[[5-fluoro-2-(1-methylimidazol-2-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857630
3-[2-[3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175507697
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857557
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 174201739
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
5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile
CID 166857882
5-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxamide
CID 174200499
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857662

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 163857139) is [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1nn(C2CNC2)c(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.
What is the InChIKey of [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OZGOBRRFHQRAKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-14-25(15(2)35(33-14)19-9-30-10-19)22-8-24(21(29)11-31-22)38-20-12-34(13-20)26(37)36-23(3-4-32-36)16-5-17(27)7-18(28)6-16/h4-8,11,19-20,23,30H,3,9-10,12-13H2,1-2H3/t23-/m0/s1.
What are the key properties of [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
[3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 525.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[1-(azetidin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 163857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).