(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide

C26H31BrClFN2O3Si — CID 59377792

IUPAC(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
SMILESCC(O[Si](C)(C)C(C)(C)C)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl
InChIInChI=1S/C26H31BrClFN2O3Si/c1-16(34-35(5,6)26(2,3)4)20-14-23(21(27)15-22(20)28)30-25(33)31-12-11-19(32)13-24(31)17-7-9-18(29)10-8-17/h7-12,14-16,24H,13H2,1-6H3,(H,30,33)/t16?,24-/m0/s1
InChIKeyLNJHBEBRARSPDF-ODOSRFNGSA-N
MW581.99 g/mol
LogP8.39
Rot. Bonds5

About (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide

(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide (PubChem CID 59377792) has the molecular formula C26H31BrClFN2O3Si and a molecular weight of 581.99 g/mol. Its IUPAC name is (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
PubChem CID59377792
Molecular FormulaC26H31BrClFN2O3Si
Molecular Weight581.99 g/mol
Exact Mass580.10
IUPAC Name(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
SMILESCC(O[Si](C)(C)C(C)(C)C)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl
InChIInChI=1S/C26H31BrClFN2O3Si/c1-16(34-35(5,6)26(2,3)4)20-14-23(21(27)15-22(20)28)30-25(33)31-12-11-19(32)13-24(31)17-7-9-18(29)10-8-17/h7-12,14-16,24H,13H2,1-6H3,(H,30,33)/t16?,24-/m0/s1
InChIKeyLNJHBEBRARSPDF-ODOSRFNGSA-N
XLogP8.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide?
The IUPAC name of (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide (CID 59377792) is (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide is CC(O[Si](C)(C)C(C)(C)C)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.
What is the InChIKey of (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide?
The InChIKey is LNJHBEBRARSPDF-ODOSRFNGSA-N. The full InChI is InChI=1S/C26H31BrClFN2O3Si/c1-16(34-35(5,6)26(2,3)4)20-14-23(21(27)15-22(20)28)30-25(33)31-12-11-19(32)13-24(31)17-7-9-18(29)10-8-17/h7-12,14-16,24H,13H2,1-6H3,(H,30,33)/t16?,24-/m0/s1.
What are the key properties of (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide?
(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide has a molecular weight of 581.99 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide is sourced from PubChem (CID 59377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).