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

C41H58F2N6O4Si2 — CID 67294707

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)nc4)c3n1)C2
InChIInChI=1S/C41H58F2N6O4Si2/c1-41(2,3)53-40(50)48-30-14-15-31(48)22-29(21-30)36-23-37(47(26-51-17-19-54(4,5)6)27-52-18-20-55(7,8)9)49-39(46-36)32(25-45-49)28-13-16-35(44-24-28)38-33(42)11-10-12-34(38)43/h10-13,16,23-25,29-31H,14-15,17-22,26-27H2,1-9H3
InChIKeyRUVPNSLZMVFXHI-UHFFFAOYSA-N
MW793.12 g/mol
LogP9.81
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294707) has the molecular formula C41H58F2N6O4Si2 and a molecular weight of 793.12 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294707
Molecular FormulaC41H58F2N6O4Si2
Molecular Weight793.12 g/mol
Exact Mass792.40
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)nc4)c3n1)C2
InChIInChI=1S/C41H58F2N6O4Si2/c1-41(2,3)53-40(50)48-30-14-15-31(48)22-29(21-30)36-23-37(47(26-51-17-19-54(4,5)6)27-52-18-20-55(7,8)9)49-39(46-36)32(25-45-49)28-13-16-35(44-24-28)38-33(42)11-10-12-34(38)43/h10-13,16,23-25,29-31H,14-15,17-22,26-27H2,1-9H3
InChIKeyRUVPNSLZMVFXHI-UHFFFAOYSA-N
XLogP9.81
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.12
LogP ≤ 59.81
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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294707) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)nc4)c3n1)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RUVPNSLZMVFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58F2N6O4Si2/c1-41(2,3)53-40(50)48-30-14-15-31(48)22-29(21-30)36-23-37(47(26-51-17-19-54(4,5)6)27-52-18-20-55(7,8)9)49-39(46-36)32(25-45-49)28-13-16-35(44-24-28)38-33(42)11-10-12-34(38)43/h10-13,16,23-25,29-31H,14-15,17-22,26-27H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 793.12 g/mol, XLogP of 9.81, 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-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).