tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate

C41H57ClFN7O5Si — CID 175428318

IUPACtert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4ncn(COCC[Si](C)(C)C)c4-c4cc(Cl)ccc4F)nc3c2)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C41H57ClFN7O5Si/c1-27-23-47(24-28(2)50(27)39(52)55-41(6,7)8)16-17-49(38(51)54-40(3,4)5)30-21-35-33(44-22-30)14-15-34(46-35)36-37(31-20-29(42)12-13-32(31)43)48(25-45-36)26-53-18-19-56(9,10)11/h12-15,20-22,25,27-28H,16-19,23-24,26H2,1-11H3/t27-,28?/m1/s1
InChIKeyMMHSEPLPDBRLOR-QXPUDEPPSA-N
MW810.49 g/mol
LogP9.34
Rot. Bonds11

About tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175428318) has the molecular formula C41H57ClFN7O5Si and a molecular weight of 810.49 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID175428318
Molecular FormulaC41H57ClFN7O5Si
Molecular Weight810.49 g/mol
Exact Mass809.39
IUPAC Nametert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4ncn(COCC[Si](C)(C)C)c4-c4cc(Cl)ccc4F)nc3c2)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C41H57ClFN7O5Si/c1-27-23-47(24-28(2)50(27)39(52)55-41(6,7)8)16-17-49(38(51)54-40(3,4)5)30-21-35-33(44-22-30)14-15-34(46-35)36-37(31-20-29(42)12-13-32(31)43)48(25-45-36)26-53-18-19-56(9,10)11/h12-15,20-22,25,27-28H,16-19,23-24,26H2,1-11H3/t27-,28?/m1/s1
InChIKeyMMHSEPLPDBRLOR-QXPUDEPPSA-N
XLogP9.34
TPSA115.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.49
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175428312
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2-fluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150802438
5-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-benzoxazol-2-amine
CID 175826959
2-[[5-(7-bromo-1,5-naphthyridin-2-yl)-4-(6-methyl-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 156686509
tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 166027150
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 172719925
2-[[5-cyclopropyl-4-(2,5-dichlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164851760
2-[[5-(3-bromoquinolin-6-yl)-4-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150732144
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 166027199
tert-butyl 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170746704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate (CID 175428318) is tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(CCN(C(=O)OC(C)(C)C)c2cnc3ccc(-c4ncn(COCC[Si](C)(C)C)c4-c4cc(Cl)ccc4F)nc3c2)C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is MMHSEPLPDBRLOR-QXPUDEPPSA-N. The full InChI is InChI=1S/C41H57ClFN7O5Si/c1-27-23-47(24-28(2)50(27)39(52)55-41(6,7)8)16-17-49(38(51)54-40(3,4)5)30-21-35-33(44-22-30)14-15-34(46-35)36-37(31-20-29(42)12-13-32(31)43)48(25-45-36)26-53-18-19-56(9,10)11/h12-15,20-22,25,27-28H,16-19,23-24,26H2,1-11H3/t27-,28?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 810.49 g/mol, XLogP of 9.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175428318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).