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

C32H36F2N6O3 — CID 147743402

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(CN(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H36F2N6O3/c1-21-29(40(25-8-6-5-7-9-25)37-31(21)24-17-35-30(36-18-24)20-38(2)3)16-26(41)14-23-19-39(12-13-42-4)43-32(23)22-10-11-27(33)28(34)15-22/h5-11,15,17-18,23,32H,12-14,16,19-20H2,1-4H3/t23-,32+/m1/s1
InChIKeyHATYGJWBWQPPMY-HEIROHQZSA-N
MW590.68 g/mol
LogP4.73
Rot. Bonds12

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147743402) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147743402
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(CN(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H36F2N6O3/c1-21-29(40(25-8-6-5-7-9-25)37-31(21)24-17-35-30(36-18-24)20-38(2)3)16-26(41)14-23-19-39(12-13-42-4)43-32(23)22-10-11-27(33)28(34)15-22/h5-11,15,17-18,23,32H,12-14,16,19-20H2,1-4H3/t23-,32+/m1/s1
InChIKeyHATYGJWBWQPPMY-HEIROHQZSA-N
XLogP4.73
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one with MolForge

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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-[(dimethylamino)methyl]pyrimidin-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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147743402) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-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-[(dimethylamino)methyl]pyrimidin-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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(CN(C)C)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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is HATYGJWBWQPPMY-HEIROHQZSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-21-29(40(25-8-6-5-7-9-25)37-31(21)24-17-35-30(36-18-24)20-38(2)3)16-26(41)14-23-19-39(12-13-42-4)43-32(23)22-10-11-27(33)28(34)15-22/h5-11,15,17-18,23,32H,12-14,16,19-20H2,1-4H3/t23-,32+/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-[(dimethylamino)methyl]pyrimidin-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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 590.68 g/mol, XLogP of 4.73, 12 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-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147743402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).