1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

C28H28F2N6O3 — CID 135230454

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230454) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230454
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: CCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H28F2N6O3/c1-4-35-16-23(26(39-35)18-10-12-21(29)22(30)14-18)32-28(37)33-27-17(2)25(19-11-13-24(38-3)31-15-19)34-36(27)20-8-6-5-7-9-20/h5-15,23,26H,4,16H2,1-3H3,(H2,32,33,37)/t23-,26+/m1/s1
• InChIKey: HOXSTMFKVNWQJE-BVAGGSTKSA-N
• XLogP: 5.03
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230454) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is HOXSTMFKVNWQJE-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-4-35-16-23(26(39-35)18-10-12-21(29)22(30)14-18)32-28(37)33-27-17(2)25(19-11-13-24(38-3)31-15-19)34-36(27)20-8-6-5-7-9-20/h5-15,23,26H,4,16H2,1-3H3,(H2,32,33,37)/t23-,26+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 534.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).