1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C31H39FN4O3Si — CID 70271930

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70271930) has the molecular formula C31H39FN4O3Si and a molecular weight of 562.76 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70271930
• Molecular Formula: C31H39FN4O3Si
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(CCC(C)(C)[Si](C)(C)O)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H39FN4O3Si/c1-21-18-35(20-33-21)28-13-12-26(17-29(28)39-5)34-27-16-23(14-15-31(3,4)40(6,7)38)19-36(30(27)37)22(2)24-8-10-25(32)11-9-24/h8-13,16-20,22,34,38H,14-15H2,1-7H3/t22-/m0/s1
• InChIKey: BFFFIGRNDSTYKK-QFIPXVFZSA-N
• XLogP: 6.75
• TPSA: 81.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70271930) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(CCC(C)(C)[Si](C)(C)O)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The InChIKey is BFFFIGRNDSTYKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H39FN4O3Si/c1-21-18-35(20-33-21)28-13-12-26(17-29(28)39-5)34-27-16-23(14-15-31(3,4)40(6,7)38)19-36(30(27)37)22(2)24-8-10-25(32)11-9-24/h8-13,16-20,22,34,38H,14-15H2,1-7H3/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 562.76 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).