2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C27H28F3N7O6 — CID 58459462

About 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 58459462) has the molecular formula C27H28F3N7O6 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 58459462
• Molecular Formula: C27H28F3N7O6
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.21
• IUPAC Name: 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: O=C(CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1)OCCF
• InChI: InChI=1S/C27H28F3N7O6/c28-4-11-42-23(39)3-2-18-15-37(27(41)43-18)17-12-19(29)24(20(30)13-17)35-9-7-34(8-10-35)22(38)14-32-25(40)21-16-36-6-1-5-31-26(36)33-21/h1,5-6,12-13,16,18H,2-4,7-11,14-15H2,(H,32,40)/t18-/m0/s1
• InChIKey: DSUCYRDPFNNKHN-SFHVURJKSA-N
• XLogP: 1.70
• TPSA: 138.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 58459462) is 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is O=C(CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1)OCCF.

What is the InChIKey of 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is DSUCYRDPFNNKHN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28F3N7O6/c28-4-11-42-23(39)3-2-18-15-37(27(41)43-18)17-12-19(29)24(20(30)13-17)35-9-7-34(8-10-35)22(38)14-32-25(40)21-16-36-6-1-5-31-26(36)33-21/h1,5-6,12-13,16,18H,2-4,7-11,14-15H2,(H,32,40)/t18-/m0/s1.

What are the key properties of 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 603.56 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 58459462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).