tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C44H71FN8O5Si3 — CID 71128393

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nccn5COCC[Si](C)(C)C)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1F)C2
InChIInChI=1S/C44H71FN8O5Si3/c1-44(2,3)58-43(54)52-34-14-15-35(52)26-33(25-34)39-38(45)42(51(30-56-20-23-60(7,8)9)31-57-21-24-61(10,11)12)53-40(49-39)36(28-48-53)32-13-16-37(47-27-32)41-46-17-18-50(41)29-55-19-22-59(4,5)6/h13,16-18,27-28,33-35H,14-15,19-26,29-31H2,1-12H3/t33?,34-,35+
InChIKeyOPRZFJKLBLVWEO-ULNKKHRMSA-N
MW895.36 g/mol
LogP10.18
Rot. Bonds19

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71128393) has the molecular formula C44H71FN8O5Si3 and a molecular weight of 895.36 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71128393
Molecular FormulaC44H71FN8O5Si3
Molecular Weight895.36 g/mol
Exact Mass894.48
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nccn5COCC[Si](C)(C)C)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1F)C2
InChIInChI=1S/C44H71FN8O5Si3/c1-44(2,3)58-43(54)52-34-14-15-35(52)26-33(25-34)39-38(45)42(51(30-56-20-23-60(7,8)9)31-57-21-24-61(10,11)12)53-40(49-39)36(28-48-53)32-13-16-37(47-27-32)41-46-17-18-50(41)29-55-19-22-59(4,5)6/h13,16-18,27-28,33-35H,14-15,19-26,29-31H2,1-12H3/t33?,34-,35+
InChIKeyOPRZFJKLBLVWEO-ULNKKHRMSA-N
XLogP10.18
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.36
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71128393) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nccn5COCC[Si](C)(C)C)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1F)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OPRZFJKLBLVWEO-ULNKKHRMSA-N. The full InChI is InChI=1S/C44H71FN8O5Si3/c1-44(2,3)58-43(54)52-34-14-15-35(52)26-33(25-34)39-38(45)42(51(30-56-20-23-60(7,8)9)31-57-21-24-61(10,11)12)53-40(49-39)36(28-48-53)32-13-16-37(47-27-32)41-46-17-18-50(41)29-55-19-22-59(4,5)6/h13,16-18,27-28,33-35H,14-15,19-26,29-31H2,1-12H3/t33?,34-,35+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 895.36 g/mol, XLogP of 10.18, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71128393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).