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

C30H33FN6O4 — CID 153020128

IUPAC1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(COC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H33FN6O4/c1-20-26(37(24-7-5-4-6-8-24)35-29(20)23-16-33-28(19-40-3)34-17-23)15-25(38)13-22-18-36(11-12-39-2)41-30(22)21-9-10-32-27(31)14-21/h4-10,14,16-17,22,30H,11-13,15,18-19H2,1-3H3/t22-,30+/m1/s1
InChIKeyVBTLYDYTWQZDKF-RCRUUEGKSA-N
MW560.63 g/mol
LogP4.07
Rot. Bonds12

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

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 153020128) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID153020128
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC Name1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(COC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H33FN6O4/c1-20-26(37(24-7-5-4-6-8-24)35-29(20)23-16-33-28(19-40-3)34-17-23)15-25(38)13-22-18-36(11-12-39-2)41-30(22)21-9-10-32-27(31)14-21/h4-10,14,16-17,22,30H,11-13,15,18-19H2,1-3H3/t22-,30+/m1/s1
InChIKeyVBTLYDYTWQZDKF-RCRUUEGKSA-N
XLogP4.07
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 153020128) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(COC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is VBTLYDYTWQZDKF-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-20-26(37(24-7-5-4-6-8-24)35-29(20)23-16-33-28(19-40-3)34-17-23)15-25(38)13-22-18-36(11-12-39-2)41-30(22)21-9-10-32-27(31)14-21/h4-10,14,16-17,22,30H,11-13,15,18-19H2,1-3H3/t22-,30+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 560.63 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(methoxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 153020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).