tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C34H45F2N3O3Si — CID 155727933

IUPACtert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C34H45F2N3O3Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30-28-23-39(31(40)42-32(3,4)5)25(2)21-29(28)37-38-30/h9-18,25H,1,19-23H2,2-8H3,(H,37,38)/t25-/m1/s1
InChIKeyYFGIETHMAKXYCN-RUZDIDTESA-N
MW609.83 g/mol
LogP7.10
Rot. Bonds9

About tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155727933) has the molecular formula C34H45F2N3O3Si and a molecular weight of 609.83 g/mol. Its IUPAC name is tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155727933
Molecular FormulaC34H45F2N3O3Si
Molecular Weight609.83 g/mol
Exact Mass609.32
IUPAC Nametert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C34H45F2N3O3Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30-28-23-39(31(40)42-32(3,4)5)25(2)21-29(28)37-38-30/h9-18,25H,1,19-23H2,2-8H3,(H,37,38)/t25-/m1/s1
InChIKeyYFGIETHMAKXYCN-RUZDIDTESA-N
XLogP7.10
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155727933) is tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is YFGIETHMAKXYCN-RUZDIDTESA-N. The full InChI is InChI=1S/C34H45F2N3O3Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30-28-23-39(31(40)42-32(3,4)5)25(2)21-29(28)37-38-30/h9-18,25H,1,19-23H2,2-8H3,(H,37,38)/t25-/m1/s1.
What are the key properties of tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 609.83 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155727933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).