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

C37H57F3N6O5Si2 — CID 71115571

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(O)C(F)(F)F)nc4)c3n1)C2
InChIInChI=1S/C37H57F3N6O5Si2/c1-36(2,3)51-35(48)45-27-11-12-28(45)19-26(18-27)31-20-32(44(23-49-14-16-52(4,5)6)24-50-15-17-53(7,8)9)46-34(43-31)29(22-42-46)25-10-13-30(41-21-25)33(47)37(38,39)40/h10,13,20-22,26-28,33,47H,11-12,14-19,23-24H2,1-9H3/t26?,27-,28+,33?
InChIKeyJSVUMBLNOVCMPX-LSQCHEHLSA-N
MW779.07 g/mol
LogP8.46
Rot. Bonds14

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71115571) has the molecular formula C37H57F3N6O5Si2 and a molecular weight of 779.07 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71115571
Molecular FormulaC37H57F3N6O5Si2
Molecular Weight779.07 g/mol
Exact Mass778.39
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(O)C(F)(F)F)nc4)c3n1)C2
InChIInChI=1S/C37H57F3N6O5Si2/c1-36(2,3)51-35(48)45-27-11-12-28(45)19-26(18-27)31-20-32(44(23-49-14-16-52(4,5)6)24-50-15-17-53(7,8)9)46-34(43-31)29(22-42-46)25-10-13-30(41-21-25)33(47)37(38,39)40/h10,13,20-22,26-28,33,47H,11-12,14-19,23-24H2,1-9H3/t26?,27-,28+,33?
InChIKeyJSVUMBLNOVCMPX-LSQCHEHLSA-N
XLogP8.46
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71115571) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C(O)C(F)(F)F)nc4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JSVUMBLNOVCMPX-LSQCHEHLSA-N. The full InChI is InChI=1S/C37H57F3N6O5Si2/c1-36(2,3)51-35(48)45-27-11-12-28(45)19-26(18-27)31-20-32(44(23-49-14-16-52(4,5)6)24-50-15-17-53(7,8)9)46-34(43-31)29(22-42-46)25-10-13-30(41-21-25)33(47)37(38,39)40/h10,13,20-22,26-28,33,47H,11-12,14-19,23-24H2,1-9H3/t26?,27-,28+,33?.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 779.07 g/mol, XLogP of 8.46, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71115571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).