1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid

C73H93F3N12O12S2Si2 — CID 158639465

About 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid

1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158639465) has the molecular formula C73H93F3N12O12S2Si2 and a molecular weight of 1507.92 g/mol. Its IUPAC name is 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158639465
• Molecular Formula: C73H93F3N12O12S2Si2
• Molecular Weight: 1507.92 g/mol
• Exact Mass: 1506.60
• IUPAC Name: 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C=C(OCC)c1c(C2CC3CS(=O)(=O)CC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)c1c(C2CC3CS(=O)(=O)CC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H66N6O7SSi2.C26H26N6O3S.C2HF3O2/c1-12-57-32(2)40-41(35-24-36-28-59(53,54)29-37(25-35)50(36)44(52)58-45(3,4)5)48-42-38(34-18-19-39(46-26-34)33-16-14-13-15-17-33)27-47-51(42)43(40)49(30-55-20-22-60(6,7)8)31-56-21-23-61(9,10)11;1-15(33)23-24(18-9-19-13-36(34,35)14-20(10-18)30-19)31-26-21(12-29-32(26)25(23)27)17-7-8-22(28-11-17)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;2-8,11-12,18-20,30H,9-10,13-14,27H2,1H3;(H,6,7)
• InChIKey: WUYNFMHSQVSCQU-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 307.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.92
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid (CID 158639465) is 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid is C=C(OCC)c1c(C2CC3CS(=O)(=O)CC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)c1c(C2CC3CS(=O)(=O)CC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is WUYNFMHSQVSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O7SSi2.C26H26N6O3S.C2HF3O2/c1-12-57-32(2)40-41(35-24-36-28-59(53,54)29-37(25-35)50(36)44(52)58-45(3,4)5)48-42-38(34-18-19-39(46-26-34)33-16-14-13-15-17-33)27-47-51(42)43(40)49(30-55-20-22-60(6,7)8)31-56-21-23-61(9,10)11;1-15(33)23-24(18-9-19-13-36(34,35)14-20(10-18)30-19)31-26-21(12-29-32(26)25(23)27)17-7-8-22(28-11-17)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;2-8,11-12,18-20,30H,9-10,13-14,27H2,1H3;(H,6,7).

What are the key properties of 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid?

1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1507.92 g/mol, XLogP of 12.69, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-(3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158639465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).