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

C29H31FN6O4 — CID 135230435

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H31FN6O4/c1-19-26(20-9-11-23(39-3)12-10-20)34-36(22-7-5-4-6-8-22)28(19)33-29(37)32-24-18-35(15-16-38-2)40-27(24)21-13-14-31-25(30)17-21/h4-14,17,24,27H,15-16,18H2,1-3H3,(H2,32,33,37)/t24-,27+/m1/s1
InChIKeyUMCHKRVBZIEDBB-SQHAQQRYSA-N
MW546.60 g/mol
LogP4.52
Rot. Bonds9

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230435) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135230435
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H31FN6O4/c1-19-26(20-9-11-23(39-3)12-10-20)34-36(22-7-5-4-6-8-22)28(19)33-29(37)32-24-18-35(15-16-38-2)40-27(24)21-13-14-31-25(30)17-21/h4-14,17,24,27H,15-16,18H2,1-3H3,(H2,32,33,37)/t24-,27+/m1/s1
InChIKeyUMCHKRVBZIEDBB-SQHAQQRYSA-N
XLogP4.52
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230435) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)cc3)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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is UMCHKRVBZIEDBB-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-19-26(20-9-11-23(39-3)12-10-20)34-36(22-7-5-4-6-8-22)28(19)33-29(37)32-24-18-35(15-16-38-2)40-27(24)21-13-14-31-25(30)17-21/h4-14,17,24,27H,15-16,18H2,1-3H3,(H2,32,33,37)/t24-,27+/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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 546.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).