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

C30H30F2N4O3 — CID 147702962

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N4O3/c1-4-35-18-22(30(39-35)20-10-12-25(31)26(32)15-20)14-24(37)16-27-19(2)29(21-11-13-28(38-3)33-17-21)34-36(27)23-8-6-5-7-9-23/h5-13,15,17,22,30H,4,14,16,18H2,1-3H3/t22-,30+/m1/s1
InChIKeyGTFJEOAEJMHKED-RCRUUEGKSA-N
MW532.59 g/mol
LogP5.66
Rot. Bonds9

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

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147702962) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147702962
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N4O3/c1-4-35-18-22(30(39-35)20-10-12-25(31)26(32)15-20)14-24(37)16-27-19(2)29(21-11-13-28(38-3)33-17-21)34-36(27)23-8-6-5-7-9-23/h5-13,15,17,22,30H,4,14,16,18H2,1-3H3/t22-,30+/m1/s1
InChIKeyGTFJEOAEJMHKED-RCRUUEGKSA-N
XLogP5.66
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-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-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147702962) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is CCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(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-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is GTFJEOAEJMHKED-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-4-35-18-22(30(39-35)20-10-12-25(31)26(32)15-20)14-24(37)16-27-19(2)29(21-11-13-28(38-3)33-17-21)34-36(27)23-8-6-5-7-9-23/h5-13,15,17,22,30H,4,14,16,18H2,1-3H3/t22-,30+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 532.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147702962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).