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

C36H57FN6O4Si2 — CID 71115534

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CF)nc4)c3n1)C2
InChIInChI=1S/C36H57FN6O4Si2/c1-36(2,3)47-35(44)42-29-12-13-30(42)19-27(18-29)32-20-33(41(24-45-14-16-48(4,5)6)25-46-15-17-49(7,8)9)43-34(40-32)31(23-39-43)26-10-11-28(21-37)38-22-26/h10-11,20,22-23,27,29-30H,12-19,21,24-25H2,1-9H3
InChIKeyBJDLQJFVBXNCNX-UHFFFAOYSA-N
MW713.06 g/mol
LogP8.34
Rot. Bonds14

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

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71115534) has the molecular formula C36H57FN6O4Si2 and a molecular weight of 713.06 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71115534
Molecular FormulaC36H57FN6O4Si2
Molecular Weight713.06 g/mol
Exact Mass712.40
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CF)nc4)c3n1)C2
InChIInChI=1S/C36H57FN6O4Si2/c1-36(2,3)47-35(44)42-29-12-13-30(42)19-27(18-29)32-20-33(41(24-45-14-16-48(4,5)6)25-46-15-17-49(7,8)9)43-34(40-32)31(23-39-43)26-10-11-28(21-37)38-22-26/h10-11,20,22-23,27,29-30H,12-19,21,24-25H2,1-9H3
InChIKeyBJDLQJFVBXNCNX-UHFFFAOYSA-N
XLogP8.34
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.06
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71115534) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CF)nc4)c3n1)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BJDLQJFVBXNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57FN6O4Si2/c1-36(2,3)47-35(44)42-29-12-13-30(42)19-27(18-29)32-20-33(41(24-45-14-16-48(4,5)6)25-46-15-17-49(7,8)9)43-34(40-32)31(23-39-43)26-10-11-28(21-37)38-22-26/h10-11,20,22-23,27,29-30H,12-19,21,24-25H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 713.06 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).