N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide

C28H36FN5O5Si — CID 131742370

IUPACN-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide
SMILESCOCC(NC(=O)N1CC(=O)N(COCC[Si](C)(C)C)c2cc(OC)cnc21)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C28H36FN5O5Si/c1-37-18-23(20-8-9-24(22(29)14-20)32-10-6-7-11-32)31-28(36)33-17-26(35)34(19-39-12-13-40(3,4)5)25-15-21(38-2)16-30-27(25)33/h6-11,14-16,23H,12-13,17-19H2,1-5H3,(H,31,36)
InChIKeyQZLSPEYGDNYOQS-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.58
Rot. Bonds11

About N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide

N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide (PubChem CID 131742370) has the molecular formula C28H36FN5O5Si and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide
PubChem CID131742370
Molecular FormulaC28H36FN5O5Si
Molecular Weight569.71 g/mol
Exact Mass569.25
IUPAC NameN-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide
SMILESCOCC(NC(=O)N1CC(=O)N(COCC[Si](C)(C)C)c2cc(OC)cnc21)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C28H36FN5O5Si/c1-37-18-23(20-8-9-24(22(29)14-20)32-10-6-7-11-32)31-28(36)33-17-26(35)34(19-39-12-13-40(3,4)5)25-15-21(38-2)16-30-27(25)33/h6-11,14-16,23H,12-13,17-19H2,1-5H3,(H,31,36)
InChIKeyQZLSPEYGDNYOQS-UHFFFAOYSA-N
XLogP4.58
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide?
The IUPAC name of N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide (CID 131742370) is N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide.
What is the SMILES notation for N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide?
The canonical SMILES for N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide is COCC(NC(=O)N1CC(=O)N(COCC[Si](C)(C)C)c2cc(OC)cnc21)c1ccc(-n2cccc2)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide?
The InChIKey is QZLSPEYGDNYOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O5Si/c1-37-18-23(20-8-9-24(22(29)14-20)32-10-6-7-11-32)31-28(36)33-17-26(35)34(19-39-12-13-40(3,4)5)25-15-21(38-2)16-30-27(25)33/h6-11,14-16,23H,12-13,17-19H2,1-5H3,(H,31,36).
What are the key properties of N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide?
N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethyl]-7-methoxy-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-pyrido[2,3-b]pyrazine-4-carboxamide is sourced from PubChem (CID 131742370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).