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

C39H57F2N7O4SSi2 — CID 67294827

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ncc(C(F)F)s5)nc4)c3n1)C2
InChIInChI=1S/C39H57F2N7O4SSi2/c1-39(2,3)52-38(49)47-28-11-12-29(47)19-27(18-28)32-20-34(46(24-50-14-16-54(4,5)6)25-51-15-17-55(7,8)9)48-36(45-32)30(22-44-48)26-10-13-31(42-21-26)37-43-23-33(53-37)35(40)41/h10,13,20-23,27-29,35H,11-12,14-19,24-25H2,1-9H3/t27?,28-,29+
InChIKeyDBZXTIHDQXTMLV-UETHYEEUSA-N
MW814.16 g/mol
LogP9.93
Rot. Bonds15

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294827) has the molecular formula C39H57F2N7O4SSi2 and a molecular weight of 814.16 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294827
Molecular FormulaC39H57F2N7O4SSi2
Molecular Weight814.16 g/mol
Exact Mass813.37
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ncc(C(F)F)s5)nc4)c3n1)C2
InChIInChI=1S/C39H57F2N7O4SSi2/c1-39(2,3)52-38(49)47-28-11-12-29(47)19-27(18-28)32-20-34(46(24-50-14-16-54(4,5)6)25-51-15-17-55(7,8)9)48-36(45-32)30(22-44-48)26-10-13-31(42-21-26)37-43-23-33(53-37)35(40)41/h10,13,20-23,27-29,35H,11-12,14-19,24-25H2,1-9H3/t27?,28-,29+
InChIKeyDBZXTIHDQXTMLV-UETHYEEUSA-N
XLogP9.93
TPSA107.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.16
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294827) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ncc(C(F)F)s5)nc4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DBZXTIHDQXTMLV-UETHYEEUSA-N. The full InChI is InChI=1S/C39H57F2N7O4SSi2/c1-39(2,3)52-38(49)47-28-11-12-29(47)19-27(18-28)32-20-34(46(24-50-14-16-54(4,5)6)25-51-15-17-55(7,8)9)48-36(45-32)30(22-44-48)26-10-13-31(42-21-26)37-43-23-33(53-37)35(40)41/h10,13,20-23,27-29,35H,11-12,14-19,24-25H2,1-9H3/t27?,28-,29+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-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]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 814.16 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).