1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea

C31H35FN8O3 — CID 135230731

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea (PubChem CID 135230731) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea
• PubChem CID: 135230731
• Molecular Formula: C31H35FN8O3
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.28
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(N4CCCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C31H35FN8O3/c1-21-28(23-10-11-27(34-19-23)38-14-6-7-15-38)37-40(24-8-4-3-5-9-24)30(21)36-31(41)35-25-20-39(16-17-42-2)43-29(25)22-12-13-33-26(32)18-22/h3-5,8-13,18-19,25,29H,6-7,14-17,20H2,1-2H3,(H2,35,36,41)/t25-,29+/m1/s1
• InChIKey: YZRAJTVZQTYKNG-IRPSRAIASA-N
• XLogP: 4.50
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea (CID 135230731) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(N4CCCC4)nc3)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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea?

The InChIKey is YZRAJTVZQTYKNG-IRPSRAIASA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-21-28(23-10-11-27(34-19-23)38-14-6-7-15-38)37-40(24-8-4-3-5-9-24)30(21)36-31(41)35-25-20-39(16-17-42-2)43-29(25)22-12-13-33-26(32)18-22/h3-5,8-13,18-19,25,29H,6-7,14-17,20H2,1-2H3,(H2,35,36,41)/t25-,29+/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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea has a molecular weight of 586.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]urea is sourced from PubChem (CID 135230731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).