tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C42H61FN6O5Si2 — CID 66584726

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1F
InChIInChI=1S/C42H61FN6O5Si2/c1-42(2,3)54-41(50)48-32-13-14-33(48)22-31(21-32)37-24-39(47(27-52-17-19-55(5,6)7)28-53-18-20-56(8,9)10)49-40(46-37)34(26-45-49)30-11-15-36(44-25-30)29-12-16-38(51-4)35(43)23-29/h11-12,15-16,23-26,31-33H,13-14,17-22,27-28H2,1-10H3
InChIKeyHSYRRCKGUAQQRV-UHFFFAOYSA-N
MW805.16 g/mol
LogP9.68
Rot. Bonds15

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 66584726) has the molecular formula C42H61FN6O5Si2 and a molecular weight of 805.16 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID66584726
Molecular FormulaC42H61FN6O5Si2
Molecular Weight805.16 g/mol
Exact Mass804.42
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1F
InChIInChI=1S/C42H61FN6O5Si2/c1-42(2,3)54-41(50)48-32-13-14-33(48)22-31(21-32)37-24-39(47(27-52-17-19-55(5,6)7)28-53-18-20-56(8,9)10)49-40(46-37)34(26-45-49)30-11-15-36(44-25-30)29-12-16-38(51-4)35(43)23-29/h11-12,15-16,23-26,31-33H,13-14,17-22,27-28H2,1-10H3
InChIKeyHSYRRCKGUAQQRV-UHFFFAOYSA-N
XLogP9.68
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.16
LogP ≤ 59.68
H-Bond Donors ≤ 50
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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 66584726) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1F.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HSYRRCKGUAQQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61FN6O5Si2/c1-42(2,3)54-41(50)48-32-13-14-33(48)22-31(21-32)37-24-39(47(27-52-17-19-55(5,6)7)28-53-18-20-56(8,9)10)49-40(46-37)34(26-45-49)30-11-15-36(44-25-30)29-12-16-38(51-4)35(43)23-29/h11-12,15-16,23-26,31-33H,13-14,17-22,27-28H2,1-10H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 805.16 g/mol, XLogP of 9.68, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 66584726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).