benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H41F3N8O3SSi — CID 162491577

IUPACbenzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nnc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)s1
InChIInChI=1S/C35H41F3N8O3SSi/c1-22-11-12-25(18-46(22)34(47)49-20-24-9-7-6-8-10-24)40-33-39-17-28(35(36,37)38)30(42-33)27-19-45(21-48-15-16-51(3,4)5)31-26(27)13-14-29(41-31)32-44-43-23(2)50-32/h6-10,13-14,17,19,22,25H,11-12,15-16,18,20-21H2,1-5H3,(H,39,40,42)/t22-,25-/m1/s1
InChIKeyAIYIJZAYDIADJO-RCZVLFRGSA-N
MW738.91 g/mol
LogP8.25
Rot. Bonds11

About benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491577) has the molecular formula C35H41F3N8O3SSi and a molecular weight of 738.91 g/mol. Its IUPAC name is benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491577
Molecular FormulaC35H41F3N8O3SSi
Molecular Weight738.91 g/mol
Exact Mass738.27
IUPAC Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nnc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)s1
InChIInChI=1S/C35H41F3N8O3SSi/c1-22-11-12-25(18-46(22)34(47)49-20-24-9-7-6-8-10-24)40-33-39-17-28(35(36,37)38)30(42-33)27-19-45(21-48-15-16-51(3,4)5)31-26(27)13-14-29(41-31)32-44-43-23(2)50-32/h6-10,13-14,17,19,22,25H,11-12,15-16,18,20-21H2,1-5H3,(H,39,40,42)/t22-,25-/m1/s1
InChIKeyAIYIJZAYDIADJO-RCZVLFRGSA-N
XLogP8.25
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491577) is benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nnc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)s1.
What is the InChIKey of benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AIYIJZAYDIADJO-RCZVLFRGSA-N. The full InChI is InChI=1S/C35H41F3N8O3SSi/c1-22-11-12-25(18-46(22)34(47)49-20-24-9-7-6-8-10-24)40-33-39-17-28(35(36,37)38)30(42-33)27-19-45(21-48-15-16-51(3,4)5)31-26(27)13-14-29(41-31)32-44-43-23(2)50-32/h6-10,13-14,17,19,22,25H,11-12,15-16,18,20-21H2,1-5H3,(H,39,40,42)/t22-,25-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 738.91 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).