(4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

C29H28ClF2N7O3Si — CID 67036089

About (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

(4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 67036089) has the molecular formula C29H28ClF2N7O3Si and a molecular weight of 624.12 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
• PubChem CID: 67036089
• Molecular Formula: C29H28ClF2N7O3Si
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.17
• IUPAC Name: (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
• SMILES: C[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)c(Cl)c4)nc23)cc1F
• InChI: InChI=1S/C29H28ClF2N7O3Si/c1-43(2,3)11-10-41-17-38-27(33-16-35-38)20-6-4-18(13-24(20)32)21-14-34-37-9-8-26(36-28(21)37)39-25(15-42-29(39)40)19-5-7-23(31)22(30)12-19/h4-9,12-14,16,25H,10-11,15,17H2,1-3H3/t25-/m1/s1
• InChIKey: ZBXXTYHHJIERKE-RUZDIDTESA-N
• XLogP: 6.60
• TPSA: 99.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (CID 67036089) is (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is C[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)c(Cl)c4)nc23)cc1F.

What is the InChIKey of (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?

The InChIKey is ZBXXTYHHJIERKE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28ClF2N7O3Si/c1-43(2,3)11-10-41-17-38-27(33-16-35-38)20-6-4-18(13-24(20)32)21-14-34-37-9-8-26(36-28(21)37)39-25(15-42-29(39)40)19-5-7-23(31)22(30)12-19/h4-9,12-14,16,25H,10-11,15,17H2,1-3H3/t25-/m1/s1.

What are the key properties of (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?

(4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 624.12 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-chloro-4-fluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67036089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).