(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol

C21H22F4N6O2 — CID 134274496

About (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol

(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol (PubChem CID 134274496) has the molecular formula C21H22F4N6O2 and a molecular weight of 466.44 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol.

Molecular Properties

• Compound Name: (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol
• PubChem CID: 134274496
• Molecular Formula: C21H22F4N6O2
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.17
• IUPAC Name: (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol
• SMILES: C[C@H](Nc1nccc(N2C(O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)c(F)c2)cn1
• InChI: InChI=1S/C21H22F4N6O2/c1-11(22)17-9-33-21(32)31(17)18-5-6-26-20(29-18)28-12(2)16-8-30(10-27-16)13-3-4-14(19(24)25)15(23)7-13/h3-8,10-12,17,19,21,32H,9H2,1-2H3,(H,26,28,29)/t11-,12-,17+,21?/m0/s1
• InChIKey: KFQOFCXXTWEUGW-FHSWKDKRSA-N
• XLogP: 3.75
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol?

The IUPAC name of (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol (CID 134274496) is (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol.

What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol?

The canonical SMILES for (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol is C[C@H](Nc1nccc(N2C(O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)c(F)c2)cn1.

What is the InChIKey of (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol?

The InChIKey is KFQOFCXXTWEUGW-FHSWKDKRSA-N. The full InChI is InChI=1S/C21H22F4N6O2/c1-11(22)17-9-33-21(32)31(17)18-5-6-26-20(29-18)28-12(2)16-8-30(10-27-16)13-3-4-14(19(24)25)15(23)7-13/h3-8,10-12,17,19,21,32H,9H2,1-2H3,(H,26,28,29)/t11-,12-,17+,21?/m0/s1.

What are the key properties of (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol?

(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol has a molecular weight of 466.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-ol is sourced from PubChem (CID 134274496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).