1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

C30H31F2N5O4 — CID 147876923

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147876923) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 147876923
• Molecular Formula: C30H31F2N5O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C30H31F2N5O4/c1-19-27(37(23-7-5-4-6-8-23)35-28(19)22-16-33-30(40-3)34-17-22)15-24(38)13-21-18-36(11-12-39-2)41-29(21)20-9-10-25(31)26(32)14-20/h4-10,14,16-17,21,29H,11-13,15,18H2,1-3H3/t21-,29+/m1/s1
• InChIKey: HZRXJIFHEFQYMC-PBBNMVCDSA-N
• XLogP: 4.68
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147876923) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is HZRXJIFHEFQYMC-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-19-27(37(23-7-5-4-6-8-23)35-28(19)22-16-33-30(40-3)34-17-22)15-24(38)13-21-18-36(11-12-39-2)41-29(21)20-9-10-25(31)26(32)14-20/h4-10,14,16-17,21,29H,11-13,15,18H2,1-3H3/t21-,29+/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 563.61 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147876923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).