1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea

C29H28F2N8O5 — CID 135230589

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCC(=O)N4)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N8O5/c1-16-24(17-11-22-27(33-12-17)35-23(40)15-43-22)37-39(19-6-4-3-5-7-19)28(16)36-29(41)34-21-14-38(8-9-42-2)44-25(21)18-10-20(30)26(31)32-13-18/h3-7,10-13,21,25H,8-9,14-15H2,1-2H3,(H,33,35,40)(H2,34,36,41)/t21-,25+/m1/s1
InChIKeyJIXXFDQIJDTFKN-BWKNWUBXSA-N
MW606.59 g/mol
LogP3.37
Rot. Bonds8

About 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230589) has the molecular formula C29H28F2N8O5 and a molecular weight of 606.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230589
Molecular FormulaC29H28F2N8O5
Molecular Weight606.59 g/mol
Exact Mass606.22
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCC(=O)N4)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N8O5/c1-16-24(17-11-22-27(33-12-17)35-23(40)15-43-22)37-39(19-6-4-3-5-7-19)28(16)36-29(41)34-21-14-38(8-9-42-2)44-25(21)18-10-20(30)26(31)32-13-18/h3-7,10-13,21,25H,8-9,14-15H2,1-2H3,(H,33,35,40)(H2,34,36,41)/t21-,25+/m1/s1
InChIKeyJIXXFDQIJDTFKN-BWKNWUBXSA-N
XLogP3.37
TPSA144.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
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,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea (CID 135230589) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCC(=O)N4)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is JIXXFDQIJDTFKN-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H28F2N8O5/c1-16-24(17-11-22-27(33-12-17)35-23(40)15-43-22)37-39(19-6-4-3-5-7-19)28(16)36-29(41)34-21-14-38(8-9-42-2)44-25(21)18-10-20(30)26(31)32-13-18/h3-7,10-13,21,25H,8-9,14-15H2,1-2H3,(H,33,35,40)(H2,34,36,41)/t21-,25+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 606.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).