tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C33H45ClFN7O4Si — CID 166027199

About tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 166027199) has the molecular formula C33H45ClFN7O4Si and a molecular weight of 686.31 g/mol. Its IUPAC name is tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 166027199
• Molecular Formula: C33H45ClFN7O4Si
• Molecular Weight: 686.31 g/mol
• Exact Mass: 685.30
• IUPAC Name: tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: Cn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCCC5CN(C(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(F)c2c1Cl
• InChI: InChI=1S/C33H45ClFN7O4Si/c1-33(2,3)46-32(44)40-16-20-10-9-11-21(17-40)42(20)31-36-29-25(30(43)38(31)4)23(18-41(29)19-45-14-15-47(6,7)8)22-12-13-24-26(27(22)35)28(34)39(5)37-24/h12-13,18,20-21H,9-11,14-17,19H2,1-8H3
• InChIKey: UQIDPTRUNOABMC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 99.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.31
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 166027199) is tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is Cn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCCC5CN(C(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(F)c2c1Cl.

What is the InChIKey of tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is UQIDPTRUNOABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClFN7O4Si/c1-33(2,3)46-32(44)40-16-20-10-9-11-21(17-40)42(20)31-36-29-25(30(43)38(31)4)23(18-41(29)19-45-14-15-47(6,7)8)22-12-13-24-26(27(22)35)28(34)39(5)37-24/h12-13,18,20-21H,9-11,14-17,19H2,1-8H3.

What are the key properties of tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 686.31 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 166027199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).