tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C66H86F6N16O8Si2 — CID 175776705

IUPACtert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12.COc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12
InChIInChI=1S/2C33H43F3N8O4Si/c2*1-31(2,3)48-30(45)42-18-32(19-42)16-41(17-32)23-8-9-25(37-14-23)27-24(13-33(34,35)36)28(44(40-27)21-47-10-11-49(5,6)7)22-12-26(46-4)29-38-20-39-43(29)15-22/h2*8-9,12,14-15,20H,10-11,13,16-19,21H2,1-7H3
InChIKeyUCOFOOSZNJIPRE-UHFFFAOYSA-N
MW1401.68 g/mol
LogP12.28
Rot. Bonds20

About tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 175776705) has the molecular formula C66H86F6N16O8Si2 and a molecular weight of 1401.68 g/mol. Its IUPAC name is tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID175776705
Molecular FormulaC66H86F6N16O8Si2
Molecular Weight1401.68 g/mol
Exact Mass1400.63
IUPAC Nametert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12.COc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12
InChIInChI=1S/2C33H43F3N8O4Si/c2*1-31(2,3)48-30(45)42-18-32(19-42)16-41(17-32)23-8-9-25(37-14-23)27-24(13-33(34,35)36)28(44(40-27)21-47-10-11-49(5,6)7)22-12-26(46-4)29-38-20-39-43(29)15-22/h2*8-9,12,14-15,20H,10-11,13,16-19,21H2,1-7H3
InChIKeyUCOFOOSZNJIPRE-UHFFFAOYSA-N
XLogP12.28
TPSA224.28 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.68
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 175776705) is tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12.COc1cc(-c2c(CC(F)(F)F)c(-c3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)nn2COCC[Si](C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is UCOFOOSZNJIPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H43F3N8O4Si/c2*1-31(2,3)48-30(45)42-18-32(19-42)16-41(17-32)23-8-9-25(37-14-23)27-24(13-33(34,35)36)28(44(40-27)21-47-10-11-49(5,6)7)22-12-26(46-4)29-38-20-39-43(29)15-22/h2*8-9,12,14-15,20H,10-11,13,16-19,21H2,1-7H3.
What are the key properties of tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 1401.68 g/mol, XLogP of 12.28, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175776705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).