ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate

C28H37ClFN3O4Si — CID 58334656

About ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate

ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate (PubChem CID 58334656) has the molecular formula C28H37ClFN3O4Si and a molecular weight of 562.16 g/mol. Its IUPAC name is ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate
• PubChem CID: 58334656
• Molecular Formula: C28H37ClFN3O4Si
• Molecular Weight: 562.16 g/mol
• Exact Mass: 561.22
• IUPAC Name: ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nnc(Cc3cccc(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C28H37ClFN3O4Si/c1-9-36-27(35)21-15-33(23(17(2)3)16-37-38(7,8)28(4,5)6)26-20(25(21)34)14-19(31-32-26)13-18-11-10-12-22(29)24(18)30/h10-12,14-15,17,23H,9,13,16H2,1-8H3/t23-/m1/s1
• InChIKey: BAHLMUSHIKCRBE-HSZRJFAPSA-N
• XLogP: 6.57
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.16
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate?

The IUPAC name of ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate (CID 58334656) is ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate.

What is the SMILES notation for ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate?

The canonical SMILES for ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nnc(Cc3cccc(Cl)c3F)cc2c1=O.

What is the InChIKey of ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate?

The InChIKey is BAHLMUSHIKCRBE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37ClFN3O4Si/c1-9-36-27(35)21-15-33(23(17(2)3)16-37-38(7,8)28(4,5)6)26-20(25(21)34)14-19(31-32-26)13-18-11-10-12-22(29)24(18)30/h10-12,14-15,17,23H,9,13,16H2,1-8H3/t23-/m1/s1.

What are the key properties of ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate?

ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate has a molecular weight of 562.16 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 58334656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).