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

C30H38FN5O5 — CID 149167960

IUPAC1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CN(C)CCO3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H38FN5O5/c1-21-27(36(24-7-5-4-6-8-24)33-30(21)40-20-26-19-34(2)11-14-39-26)17-25(37)15-23-18-35(12-13-38-3)41-29(23)22-9-10-32-28(31)16-22/h4-10,16,23,26,29H,11-15,17-20H2,1-3H3/t23-,26?,29+/m1/s1
InChIKeyWYMMPQJEHKSPJM-WELSRWHUSA-N
MW567.66 g/mol
LogP3.18
Rot. Bonds12

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

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 149167960) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID149167960
Molecular FormulaC30H38FN5O5
Molecular Weight567.66 g/mol
Exact Mass567.29
IUPAC Name1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CN(C)CCO3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H38FN5O5/c1-21-27(36(24-7-5-4-6-8-24)33-30(21)40-20-26-19-34(2)11-14-39-26)17-25(37)15-23-18-35(12-13-38-3)41-29(23)22-9-10-32-28(31)16-22/h4-10,16,23,26,29H,11-15,17-20H2,1-3H3/t23-,26?,29+/m1/s1
InChIKeyWYMMPQJEHKSPJM-WELSRWHUSA-N
XLogP3.18
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 53.18
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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (CID 149167960) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(OCC3CN(C)CCO3)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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is WYMMPQJEHKSPJM-WELSRWHUSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-21-27(36(24-7-5-4-6-8-24)33-30(21)40-20-26-19-34(2)11-14-39-26)17-25(37)15-23-18-35(12-13-38-3)41-29(23)22-9-10-32-28(31)16-22/h4-10,16,23,26,29H,11-15,17-20H2,1-3H3/t23-,26?,29+/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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 567.66 g/mol, XLogP of 3.18, 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-[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 149167960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).