[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

C25H32F3N5O3Si — CID 175153359

IUPAC[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
SMILESCC(C)(C)[Si](C)(C)OCCc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1F
InChIInChI=1S/C25H32F3N5O3Si/c1-25(2,3)37(4,5)35-9-7-20-22(28)23(30-15-29-20)36-19-13-32(14-19)24(34)33-21(6-8-31-33)16-10-17(26)12-18(27)11-16/h8,10-12,15,19,21H,6-7,9,13-14H2,1-5H3/t21-/m0/s1
InChIKeyZHKIFEISDPAILC-NRFANRHFSA-N
MW535.64 g/mol
LogP5.07
Rot. Bonds7

About [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

[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 (PubChem CID 175153359) has the molecular formula C25H32F3N5O3Si and a molecular weight of 535.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175153359
Molecular FormulaC25H32F3N5O3Si
Molecular Weight535.64 g/mol
Exact Mass535.22
IUPAC Name[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
SMILESCC(C)(C)[Si](C)(C)OCCc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1F
InChIInChI=1S/C25H32F3N5O3Si/c1-25(2,3)37(4,5)35-9-7-20-22(28)23(30-15-29-20)36-19-13-32(14-19)24(34)33-21(6-8-31-33)16-10-17(26)12-18(27)11-16/h8,10-12,15,19,21H,6-7,9,13-14H2,1-5H3/t21-/m0/s1
InChIKeyZHKIFEISDPAILC-NRFANRHFSA-N
XLogP5.07
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)[Si](C)(C)OCCc1ncnc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c1F.
What is the InChIKey of [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?
The InChIKey is ZHKIFEISDPAILC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32F3N5O3Si/c1-25(2,3)37(4,5)35-9-7-20-22(28)23(30-15-29-20)36-19-13-32(14-19)24(34)33-21(6-8-31-33)16-10-17(26)12-18(27)11-16/h8,10-12,15,19,21H,6-7,9,13-14H2,1-5H3/t21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 535.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175153359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).