N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide

C26H26BrFN6O3 — CID 170538357

About N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide

N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 170538357) has the molecular formula C26H26BrFN6O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
• PubChem CID: 170538357
• Molecular Formula: C26H26BrFN6O3
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Br)cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)c1
• InChI: InChI=1S/C26H26BrFN6O3/c1-5-24(35)32-19-10-17(9-18(27)11-19)20-12-30-21(8-14(20)2)16(4)31-25-29-7-6-23(33-25)34-22(15(3)28)13-37-26(34)36/h5-12,15-16,22H,1,13H2,2-4H3,(H,32,35)(H,29,31,33)/t15-,16-,22+/m0/s1
• InChIKey: NXSRQIFPGQPYMX-PONJGIIJSA-N
• XLogP: 5.59
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide (CID 170538357) is N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Br)cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)c1.

What is the InChIKey of N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?

The InChIKey is NXSRQIFPGQPYMX-PONJGIIJSA-N. The full InChI is InChI=1S/C26H26BrFN6O3/c1-5-24(35)32-19-10-17(9-18(27)11-19)20-12-30-21(8-14(20)2)16(4)31-25-29-7-6-23(33-25)34-22(15(3)28)13-37-26(34)36/h5-12,15-16,22H,1,13H2,2-4H3,(H,32,35)(H,29,31,33)/t15-,16-,22+/m0/s1.

What are the key properties of N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?

N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 569.44 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).