tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate

C28H38ClFN4O4Si — CID 175499120

IUPACtert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)Cn1cc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)cn1
InChIInChI=1S/C28H38ClFN4O4Si/c1-27(2,3)38-26(35)33-22(18-36-39(7,8)28(4,5)6)17-34-16-20(14-32-34)19-9-11-23(12-10-19)37-25-24(30)13-21(29)15-31-25/h9-16,22H,17-18H2,1-8H3,(H,33,35)
InChIKeyYBPMQKCKZIKLJS-UHFFFAOYSA-N
MW577.17 g/mol
LogP7.45
Rot. Bonds9

About tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate (PubChem CID 175499120) has the molecular formula C28H38ClFN4O4Si and a molecular weight of 577.17 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate
PubChem CID175499120
Molecular FormulaC28H38ClFN4O4Si
Molecular Weight577.17 g/mol
Exact Mass576.23
IUPAC Nametert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)Cn1cc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)cn1
InChIInChI=1S/C28H38ClFN4O4Si/c1-27(2,3)38-26(35)33-22(18-36-39(7,8)28(4,5)6)17-34-16-20(14-32-34)19-9-11-23(12-10-19)37-25-24(30)13-21(29)15-31-25/h9-16,22H,17-18H2,1-8H3,(H,33,35)
InChIKeyYBPMQKCKZIKLJS-UHFFFAOYSA-N
XLogP7.45
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate (CID 175499120) is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)Cn1cc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)cn1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate?
The InChIKey is YBPMQKCKZIKLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN4O4Si/c1-27(2,3)38-26(35)33-22(18-36-39(7,8)28(4,5)6)17-34-16-20(14-32-34)19-9-11-23(12-10-19)37-25-24(30)13-21(29)15-31-25/h9-16,22H,17-18H2,1-8H3,(H,33,35).
What are the key properties of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate has a molecular weight of 577.17 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 175499120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).