ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate

C29H39ClFN3O5Si — CID 137329884

About ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate

ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate (PubChem CID 137329884) has the molecular formula C29H39ClFN3O5Si and a molecular weight of 592.18 g/mol. Its IUPAC name is ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 137329884
• Molecular Formula: C29H39ClFN3O5Si
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.23
• IUPAC Name: ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
• SMILES: CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2nc(OC)c(Cc3cccc(Cl)c3F)nc2c1=O
• InChI: InChI=1S/C29H39ClFN3O5Si/c1-10-38-27(36)18-15-34(24(16(2)3)29(7,8)39-40-28(4,5)6)25-22(23(18)35)32-20(26(33-25)37-9)14-17-12-11-13-19(30)21(17)31/h11-13,15-16,24H,10,14,40H2,1-9H3/t24-/m0/s1
• InChIKey: WIVHNCFHLMJASE-DEOSSOPVSA-N
• XLogP: 5.65
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?

The IUPAC name of ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate (CID 137329884) is ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate.

What is the SMILES notation for ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate is CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2nc(OC)c(Cc3cccc(Cl)c3F)nc2c1=O.

What is the InChIKey of ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?

The InChIKey is WIVHNCFHLMJASE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39ClFN3O5Si/c1-10-38-27(36)18-15-34(24(16(2)3)29(7,8)39-40-28(4,5)6)25-22(23(18)35)32-20(26(33-25)37-9)14-17-12-11-13-19(30)21(17)31/h11-13,15-16,24H,10,14,40H2,1-9H3/t24-/m0/s1.

What are the key properties of ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?

ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate has a molecular weight of 592.18 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 137329884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).