tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate

C32H43F3N6O3Si — CID 164883715

IUPACtert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate
SMILESCc1cc(-c2c(CC(F)(F)F)c(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)nn2COCC[Si](C)(C)C)cn2ncnc12
InChIInChI=1S/C32H43F3N6O3Si/c1-21-16-23(18-40-28(21)36-19-37-40)27-25(17-32(33,34)35)26(39-41(27)20-43-14-15-45(7,8)9)22-10-12-24(13-11-22)31(5,6)38-29(42)44-30(2,3)4/h10-13,16,18-19H,14-15,17,20H2,1-9H3,(H,38,42)
InChIKeyCUIUJEIBYBCLQR-UHFFFAOYSA-N
MW644.82 g/mol
LogP7.75
Rot. Bonds10

About tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate (PubChem CID 164883715) has the molecular formula C32H43F3N6O3Si and a molecular weight of 644.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate
PubChem CID164883715
Molecular FormulaC32H43F3N6O3Si
Molecular Weight644.82 g/mol
Exact Mass644.31
IUPAC Nametert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate
SMILESCc1cc(-c2c(CC(F)(F)F)c(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)nn2COCC[Si](C)(C)C)cn2ncnc12
InChIInChI=1S/C32H43F3N6O3Si/c1-21-16-23(18-40-28(21)36-19-37-40)27-25(17-32(33,34)35)26(39-41(27)20-43-14-15-45(7,8)9)22-10-12-24(13-11-22)31(5,6)38-29(42)44-30(2,3)4/h10-13,16,18-19H,14-15,17,20H2,1-9H3,(H,38,42)
InChIKeyCUIUJEIBYBCLQR-UHFFFAOYSA-N
XLogP7.75
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 57.75
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'}

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Related Compounds

tert-butyl 4-[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]-4-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 175776701
tert-butyl 3-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]azetidine-1-carboxylate
CID 156733923
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
2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid
CID 156733828
2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxo-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 156733878
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
CID 86717532
tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
CID 54577000
tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117401
tert-butyl N-[2-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 121449253
tert-butyl N-[4-[5-ethenyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]carbamate
CID 151832153
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate (CID 164883715) is tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate is Cc1cc(-c2c(CC(F)(F)F)c(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)nn2COCC[Si](C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is CUIUJEIBYBCLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O3Si/c1-21-16-23(18-40-28(21)36-19-37-40)27-25(17-32(33,34)35)26(39-41(27)20-43-14-15-45(7,8)9)22-10-12-24(13-11-22)31(5,6)38-29(42)44-30(2,3)4/h10-13,16,18-19H,14-15,17,20H2,1-9H3,(H,38,42).
What are the key properties of tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 644.82 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 164883715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).