1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one

C31H33FN6O3 — CID 153062173

IUPAC1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN6O3/c1-20-27(16-26(39)14-23-19-37(12-13-40-2)41-30(23)22-10-11-33-28(32)15-22)38(25-6-4-3-5-7-25)36-29(20)24-17-34-31(35-18-24)21-8-9-21/h3-7,10-11,15,17-18,21,23,30H,8-9,12-14,16,19H2,1-2H3/t23-,30+/m1/s1
InChIKeyVJQYWIYGPQZYON-DJUQAAIZSA-N
MW556.64 g/mol
LogP4.80
Rot. Bonds11

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

1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (PubChem CID 153062173) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
PubChem CID153062173
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN6O3/c1-20-27(16-26(39)14-23-19-37(12-13-40-2)41-30(23)22-10-11-33-28(32)15-22)38(25-6-4-3-5-7-25)36-29(20)24-17-34-31(35-18-24)21-8-9-21/h3-7,10-11,15,17-18,21,23,30H,8-9,12-14,16,19H2,1-2H3/t23-,30+/m1/s1
InChIKeyVJQYWIYGPQZYON-DJUQAAIZSA-N
XLogP4.80
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The IUPAC name of 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (CID 153062173) is 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The InChIKey is VJQYWIYGPQZYON-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-20-27(16-26(39)14-23-19-37(12-13-40-2)41-30(23)22-10-11-33-28(32)15-22)38(25-6-4-3-5-7-25)36-29(20)24-17-34-31(35-18-24)21-8-9-21/h3-7,10-11,15,17-18,21,23,30H,8-9,12-14,16,19H2,1-2H3/t23-,30+/m1/s1.
What are the key properties of 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one has a molecular weight of 556.64 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyclopropylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is sourced from PubChem (CID 153062173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).