1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

C32H36FN9O3 — CID 135230561

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135230561) has the molecular formula C32H36FN9O3 and a molecular weight of 613.70 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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230561
• Molecular Formula: C32H36FN9O3
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.29
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C4=CCN(C)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C32H36FN9O3/c1-21-28(24-18-35-30(36-19-24)22-10-13-40(2)14-11-22)39-42(25-7-5-4-6-8-25)31(21)38-32(43)37-26-20-41(15-16-44-3)45-29(26)23-9-12-34-27(33)17-23/h4-10,12,17-19,26,29H,11,13-16,20H2,1-3H3,(H2,37,38,43)/t26-,29+/m1/s1
• InChIKey: XFLROMZQIGHFOD-UHSQPCAPSA-N
• XLogP: 4.02
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135230561) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C4=CCN(C)CC4)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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?

The InChIKey is XFLROMZQIGHFOD-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H36FN9O3/c1-21-28(24-18-35-30(36-19-24)22-10-13-40(2)14-11-22)39-42(25-7-5-4-6-8-25)31(21)38-32(43)37-26-20-41(15-16-44-3)45-29(26)23-9-12-34-27(33)17-23/h4-10,12,17-19,26,29H,11,13-16,20H2,1-3H3,(H2,37,38,43)/t26-,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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 613.70 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).