tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

C29H40N6O3Si — CID 171839783

IUPACtert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc4c3cnn4COCC[Si](C)(C)C)c(C#N)cn2)CC1
InChIInChI=1S/C29H40N6O3Si/c1-29(2,3)38-28(36)34-12-10-22(11-13-34)33-27-16-24(21(17-30)18-31-27)23-8-7-9-26-25(23)19-32-35(26)20-37-14-15-39(4,5)6/h7-9,16,18-19,22H,10-15,20H2,1-6H3,(H,31,33)
InChIKeyAUOYVGCMGAXDLM-UHFFFAOYSA-N
MW548.76 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 171839783) has the molecular formula C29H40N6O3Si and a molecular weight of 548.76 g/mol. Its IUPAC name is tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID171839783
Molecular FormulaC29H40N6O3Si
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Nametert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc4c3cnn4COCC[Si](C)(C)C)c(C#N)cn2)CC1
InChIInChI=1S/C29H40N6O3Si/c1-29(2,3)38-28(36)34-12-10-22(11-13-34)33-27-16-24(21(17-30)18-31-27)23-8-7-9-26-25(23)19-32-35(26)20-37-14-15-39(4,5)6/h7-9,16,18-19,22H,10-15,20H2,1-6H3,(H,31,33)
InChIKeyAUOYVGCMGAXDLM-UHFFFAOYSA-N
XLogP6.09
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl 4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 155683545
tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172599123
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 164881108
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile
CID 177245930
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 67494490
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171839823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 171839783) is tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc4c3cnn4COCC[Si](C)(C)C)c(C#N)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is AUOYVGCMGAXDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3Si/c1-29(2,3)38-28(36)34-12-10-22(11-13-34)33-27-16-24(21(17-30)18-31-27)23-8-7-9-26-25(23)19-32-35(26)20-37-14-15-39(4,5)6/h7-9,16,18-19,22H,10-15,20H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 548.76 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171839783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).