tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde

C74H93F3N12O9Si2 — CID 158344390

About tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158344390) has the molecular formula C74H93F3N12O9Si2 and a molecular weight of 1407.80 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158344390
• Molecular Formula: C74H93F3N12O9Si2
• Molecular Weight: 1407.80 g/mol
• Exact Mass: 1406.67
• IUPAC Name: tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde
• SMILES: C=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.O=C1CCNc2c1c(C1CC3COCC(C1)N3)nc1c(-c3ccc(-c4ccccc4)nc3)cnn21.O=CC(F)(F)F
• InChI: InChI=1S/C45H66N6O6Si2.C27H26N6O2.C2HF3O/c1-12-56-32(2)40-41(35-24-36-28-55-29-37(25-35)50(36)44(52)57-45(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(30-53-20-22-58(6,7)8)31-54-21-23-59(9,10)11;34-23-8-9-28-27-24(23)25(18-10-19-14-35-15-20(11-18)31-19)32-26-21(13-30-33(26)27)17-6-7-22(29-12-17)16-4-2-1-3-5-16;3-2(4,5)1-6/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;1-7,12-13,18-20,28,31H,8-11,14-15H2;1H
• InChIKey: GRNZYBJXZJCRTG-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 223.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.80
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde (CID 158344390) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde is C=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.O=C1CCNc2c1c(C1CC3COCC(C1)N3)nc1c(-c3ccc(-c4ccccc4)nc3)cnn21.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is GRNZYBJXZJCRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O6Si2.C27H26N6O2.C2HF3O/c1-12-56-32(2)40-41(35-24-36-28-55-29-37(25-35)50(36)44(52)57-45(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(30-53-20-22-58(6,7)8)31-54-21-23-59(9,10)11;34-23-8-9-28-27-24(23)25(18-10-19-14-35-15-20(11-18)31-19)32-26-21(13-30-33(26)27)17-6-7-22(29-12-17)16-4-2-1-3-5-16;3-2(4,5)1-6/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;1-7,12-13,18-20,28,31H,8-11,14-15H2;1H.

What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde?

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1407.80 g/mol, XLogP of 14.22, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;8-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).