tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate

C33H49N9O6Si — CID 175902476

IUPACtert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(Oc3ccn(C(=O)OC(C)(C)C)n3)nc3cnc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)C1
InChIInChI=1S/C33H49N9O6Si/c1-32(2,3)47-30(43)36-22-11-10-12-23(17-22)42-26-18-24(28-35-20-40(39-28)21-45-15-16-49(7,8)9)34-19-25(26)37-29(42)46-27-13-14-41(38-27)31(44)48-33(4,5)6/h13-14,18-20,22-23H,10-12,15-17,21H2,1-9H3,(H,36,43)/t22-,23+/m0/s1
InChIKeyMIUUFHGELBVQNY-XZOQPEGZSA-N
MW695.90 g/mol
LogP6.78
Rot. Bonds10

About tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate

tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate (PubChem CID 175902476) has the molecular formula C33H49N9O6Si and a molecular weight of 695.90 g/mol. Its IUPAC name is tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate
PubChem CID175902476
Molecular FormulaC33H49N9O6Si
Molecular Weight695.90 g/mol
Exact Mass695.36
IUPAC Nametert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(Oc3ccn(C(=O)OC(C)(C)C)n3)nc3cnc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)C1
InChIInChI=1S/C33H49N9O6Si/c1-32(2,3)47-30(43)36-22-11-10-12-23(17-22)42-26-18-24(28-35-20-40(39-28)21-45-15-16-49(7,8)9)34-19-25(26)37-29(42)46-27-13-14-41(38-27)31(44)48-33(4,5)6/h13-14,18-20,22-23H,10-12,15-17,21H2,1-9H3,(H,36,43)/t22-,23+/m0/s1
InChIKeyMIUUFHGELBVQNY-XZOQPEGZSA-N
XLogP6.78
TPSA162.33 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate
CID 175902536
[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 175902521
[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid
CID 174059503
[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 172601916
tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
CID 168886260
methyl 1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridine-6-carboxylate
CID 168885407
tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
CID 175891412
tert-butyl N-[(1R,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156674008
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate
CID 71279534
tert-butyl (2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 171592803
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate (CID 175902476) is tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(Oc3ccn(C(=O)OC(C)(C)C)n3)nc3cnc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)C1.
What is the InChIKey of tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate?
The InChIKey is MIUUFHGELBVQNY-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H49N9O6Si/c1-32(2,3)47-30(43)36-22-11-10-12-23(17-22)42-26-18-24(28-35-20-40(39-28)21-45-15-16-49(7,8)9)34-19-25(26)37-29(42)46-27-13-14-41(38-27)31(44)48-33(4,5)6/h13-14,18-20,22-23H,10-12,15-17,21H2,1-9H3,(H,36,43)/t22-,23+/m0/s1.
What are the key properties of tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate?
tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate is sourced from PubChem (CID 175902476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).