2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C45H46FN5O2Si — CID 69350340

IUPAC2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3cn(CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2)n1
InChIInChI=1S/C45H46FN5O2Si/c1-34-15-14-22-42(48-34)44-40(30-51(49-44)33-52-27-28-54(2,3)4)35-23-24-41(46)39(29-35)43-31-50(32-47-43)25-26-53-45(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-24,29-32H,25-28,33H2,1-4H3
InChIKeyPAYOHPVBWXJGAQ-UHFFFAOYSA-N
MW735.98 g/mol
LogP10.24
Rot. Bonds15

About 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69350340) has the molecular formula C45H46FN5O2Si and a molecular weight of 735.98 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID69350340
Molecular FormulaC45H46FN5O2Si
Molecular Weight735.98 g/mol
Exact Mass735.34
IUPAC Name2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3cn(CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2)n1
InChIInChI=1S/C45H46FN5O2Si/c1-34-15-14-22-42(48-34)44-40(30-51(49-44)33-52-27-28-54(2,3)4)35-23-24-41(46)39(29-35)43-31-50(32-47-43)25-26-53-45(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-24,29-32H,25-28,33H2,1-4H3
InChIKeyPAYOHPVBWXJGAQ-UHFFFAOYSA-N
XLogP10.24
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 10231038
CID 10231038
CID 22953647
CID 22953647
CID 23588834
CID 23588834
CID 66599715
CID 66599715
CID 69350053
CID 69350053
CID 69350266
CID 69350266
CID 69350967
CID 69350967
CID 71132146
CID 71132146
CID 140051950
CID 140051950
CID 141677807
CID 141677807
CID 141677810
CID 141677810
CID 149074875
CID 149074875

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69350340) is 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3cn(CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2)n1.
What is the InChIKey of 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PAYOHPVBWXJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN5O2Si/c1-34-15-14-22-42(48-34)44-40(30-51(49-44)33-52-27-28-54(2,3)4)35-23-24-41(46)39(29-35)43-31-50(32-47-43)25-26-53-45(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-24,29-32H,25-28,33H2,1-4H3.
What are the key properties of 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 735.98 g/mol, XLogP of 10.24, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69350340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).