1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C25H29F2N5O4 — CID 135226430

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)O[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C25H29F2N5O4/c1-4-35-24-16(2)23(32(30-24)18-8-6-5-7-9-18)29-25(33)28-21-15-31(12-13-34-3)36-22(21)17-10-11-19(26)20(27)14-17/h5-11,14,21-22H,4,12-13,15H2,1-3H3,(H2,28,29,33)/t21-,22+/m1/s1
InChIKeyMDPARYBRPSJSPK-YADHBBJMSA-N
MW501.53 g/mol
LogP3.98
Rot. Bonds9

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 135226430) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID135226430
Molecular FormulaC25H29F2N5O4
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)O[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C25H29F2N5O4/c1-4-35-24-16(2)23(32(30-24)18-8-6-5-7-9-18)29-25(33)28-21-15-31(12-13-34-3)36-22(21)17-10-11-19(26)20(27)14-17/h5-11,14,21-22H,4,12-13,15H2,1-3H3,(H2,28,29,33)/t21-,22+/m1/s1
InChIKeyMDPARYBRPSJSPK-YADHBBJMSA-N
XLogP3.98
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea with MolForge

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 12
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1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 155545056
US10640495, Example I-31
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US10640495, Example I-344
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US10640495, Example I-639
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US10323022, Example 468
CID 71014532
US10323022, Example 271
CID 71015339
US10323022, Example 565
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US10323022, Example 564
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US10323022, Example 393
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US10323022, Example 399
CID 71015412

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 135226430) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)O[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is MDPARYBRPSJSPK-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-4-35-24-16(2)23(32(30-24)18-8-6-5-7-9-18)29-25(33)28-21-15-31(12-13-34-3)36-22(21)17-10-11-19(26)20(27)14-17/h5-11,14,21-22H,4,12-13,15H2,1-3H3,(H2,28,29,33)/t21-,22+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 501.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 135226430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).