1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

C59H79F6N11O6Si2 — CID 161081910

About 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 161081910) has the molecular formula C59H79F6N11O6Si2 and a molecular weight of 1208.51 g/mol. Its IUPAC name is 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
• PubChem CID: 161081910
• Molecular Formula: C59H79F6N11O6Si2
• Molecular Weight: 1208.51 g/mol
• Exact Mass: 1207.57
• IUPAC Name: 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
• SMILES: C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
• InChI: InChI=1S/C37H56F3N5O4Si2.C22H23F3N6O2/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8;1-10(32)17-18(12-6-13-3-4-14(7-12)29-13)30-21-15(9-28-31(21)20(17)26)11-2-5-16(27-8-11)19(33)22(23,24)25/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3;2,5,8-9,12-14,19,29,33H,3-4,6-7,26H2,1H3/t26-,27+,29?,34?;12?,13-,14+,19?
• InChIKey: UGAGRWLLVTXDHG-NMJFSWDBSA-N
• XLogP: 12.29
• TPSA: 212.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.51
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?

The IUPAC name of 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (CID 161081910) is 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?

The InChIKey is UGAGRWLLVTXDHG-NMJFSWDBSA-N. The full InChI is InChI=1S/C37H56F3N5O4Si2.C22H23F3N6O2/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8;1-10(32)17-18(12-6-13-3-4-14(7-12)29-13)30-21-15(9-28-31(21)20(17)26)11-2-5-16(27-8-11)19(33)22(23,24)25/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3;2,5,8-9,12-14,19,29,33H,3-4,6-7,26H2,1H3/t26-,27+,29?,34?;12?,13-,14+,19?.

What are the key properties of 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?

1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 1208.51 g/mol, XLogP of 12.29, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 161081910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).