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

C28H30FN7O3 — CID 135226263

IUPAC1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C28H30FN7O3/c1-18-25(21-15-30-19(2)31-16-21)34-36(23-7-5-4-6-8-23)27(18)33-28(37)32-24-17-35(13-14-38-3)39-26(24)20-9-11-22(29)12-10-20/h4-12,15-16,24,26H,13-14,17H2,1-3H3,(H2,32,33,37)/t24-,26+/m1/s1
InChIKeyUWWLRXFIPLSBCN-RSXGOPAZSA-N
MW531.59 g/mol
LogP4.21
Rot. Bonds8

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

1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226263) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226263
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C28H30FN7O3/c1-18-25(21-15-30-19(2)31-16-21)34-36(23-7-5-4-6-8-23)27(18)33-28(37)32-24-17-35(13-14-38-3)39-26(24)20-9-11-22(29)12-10-20/h4-12,15-16,24,26H,13-14,17H2,1-3H3,(H2,32,33,37)/t24-,26+/m1/s1
InChIKeyUWWLRXFIPLSBCN-RSXGOPAZSA-N
XLogP4.21
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226263) is 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is UWWLRXFIPLSBCN-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-18-25(21-15-30-19(2)31-16-21)34-36(23-7-5-4-6-8-23)27(18)33-28(37)32-24-17-35(13-14-38-3)39-26(24)20-9-11-22(29)12-10-20/h4-12,15-16,24,26H,13-14,17H2,1-3H3,(H2,32,33,37)/t24-,26+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 531.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).