1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea

C29H31F2N7O5 — CID 135226250

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H31F2N7O5/c1-17-24(19-11-20(16-39)28(40)36(2)14-19)35-38(21-7-5-4-6-8-21)27(17)34-29(41)33-23-15-37(9-10-42-3)43-25(23)18-12-22(30)26(31)32-13-18/h4-8,11-14,23,25,39H,9-10,15-16H2,1-3H3,(H2,33,34,41)/t23-,25+/m1/s1
InChIKeyFVQARRCKSXHZMU-NOZRDPDXSA-N
MW595.61 g/mol
LogP2.84
Rot. Bonds9

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

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226250) has the molecular formula C29H31F2N7O5 and a molecular weight of 595.61 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226250
Molecular FormulaC29H31F2N7O5
Molecular Weight595.61 g/mol
Exact Mass595.24
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H31F2N7O5/c1-17-24(19-11-20(16-39)28(40)36(2)14-19)35-38(21-7-5-4-6-8-21)27(17)34-29(41)33-23-15-37(9-10-42-3)43-25(23)18-12-22(30)26(31)32-13-18/h4-8,11-14,23,25,39H,9-10,15-16H2,1-3H3,(H2,33,34,41)/t23-,25+/m1/s1
InChIKeyFVQARRCKSXHZMU-NOZRDPDXSA-N
XLogP2.84
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281
US10640495, Example I-458
CID 135230373
US10640495, Example I-315
CID 135230580
US10640495, Example I-108
CID 135230660
US10640495, Example I-258
CID 135230729
US10640495, Example I-62
CID 135226242
US10640495, Example I-66
CID 135226244
US10640495, Example I-77
CID 135226246
US10640495, Example I-79
CID 135226249
US10640495, Example I-80
CID 135226251
US10640495, Example I-85
CID 135226252

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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226250) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is FVQARRCKSXHZMU-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H31F2N7O5/c1-17-24(19-11-20(16-39)28(40)36(2)14-19)35-38(21-7-5-4-6-8-21)27(17)34-29(41)33-23-15-37(9-10-42-3)43-25(23)18-12-22(30)26(31)32-13-18/h4-8,11-14,23,25,39H,9-10,15-16H2,1-3H3,(H2,33,34,41)/t23-,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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 595.61 g/mol, XLogP of 2.84, 9 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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).