1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea

C27H27F2N7O4 — CID 135230350

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3ccnc(F)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C27H27F2N7O4/c1-17-25(36(19-6-4-3-5-7-19)34-26(17)39-20-9-11-31-23(29)15-20)33-27(37)32-21-16-35(12-13-38-2)40-24(21)18-8-10-30-22(28)14-18/h3-11,14-15,21,24H,12-13,16H2,1-2H3,(H2,32,33,37)/t21-,24+/m1/s1
InChIKeyUFASHYBYMLEHMW-QPPBQGQZSA-N
MW551.55 g/mol
LogP4.17
Rot. Bonds9

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230350) has the molecular formula C27H27F2N7O4 and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135230350
Molecular FormulaC27H27F2N7O4
Molecular Weight551.55 g/mol
Exact Mass551.21
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3ccnc(F)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C27H27F2N7O4/c1-17-25(36(19-6-4-3-5-7-19)34-26(17)39-20-9-11-31-23(29)15-20)33-27(37)32-21-16-35(12-13-38-2)40-24(21)18-8-10-30-22(28)14-18/h3-11,14-15,21,24H,12-13,16H2,1-2H3,(H2,32,33,37)/t21-,24+/m1/s1
InChIKeyUFASHYBYMLEHMW-QPPBQGQZSA-N
XLogP4.17
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230350) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3ccnc(F)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is UFASHYBYMLEHMW-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H27F2N7O4/c1-17-25(36(19-6-4-3-5-7-19)34-26(17)39-20-9-11-31-23(29)15-20)33-27(37)32-21-16-35(12-13-38-2)40-24(21)18-8-10-30-22(28)14-18/h3-11,14-15,21,24H,12-13,16H2,1-2H3,(H2,32,33,37)/t21-,24+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 551.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).