1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea

C28H28F2N6O3 — CID 135226411

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea (PubChem CID 135226411) 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-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea
• PubChem CID: 135226411
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H28F2N6O3/c1-18-25(20-7-6-12-31-16-20)34-36(21-8-4-3-5-9-21)27(18)33-28(37)32-24-17-35(13-14-38-2)39-26(24)19-10-11-22(29)23(30)15-19/h3-12,15-16,24,26H,13-14,17H2,1-2H3,(H2,32,33,37)/t24-,26+/m1/s1
• InChIKey: VRZCEIGZZJNCPO-RSXGOPAZSA-N
• XLogP: 4.65
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.65
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-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea (CID 135226411) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea.

What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea?

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea?

The InChIKey is VRZCEIGZZJNCPO-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-18-25(20-7-6-12-31-16-20)34-36(21-8-4-3-5-9-21)27(18)33-28(37)32-24-17-35(13-14-38-2)39-26(24)19-10-11-22(29)23(30)15-19/h3-12,15-16,24,26H,13-14,17H2,1-2H3,(H2,32,33,37)/t24-,26+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea has a molecular weight of 534.57 g/mol, XLogP of 4.65, 8 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-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4-methyl-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)urea is sourced from PubChem (CID 135226411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).