1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

C33H38FN9O4 — CID 135226421

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226421) has the molecular formula C33H38FN9O4 and a molecular weight of 643.72 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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226421
• Molecular Formula: C33H38FN9O4
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.30
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCC5(CC4)COC5)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C33H38FN9O4/c1-22-28(24-17-36-31(37-18-24)41-12-9-33(10-13-41)20-46-21-33)40-43(25-6-4-3-5-7-25)30(22)39-32(44)38-26-19-42(14-15-45-2)47-29(26)23-8-11-35-27(34)16-23/h3-8,11,16-18,26,29H,9-10,12-15,19-21H2,1-2H3,(H2,38,39,44)/t26-,29+/m1/s1
• InChIKey: KMIDOYNVSYZTBO-UHSQPCAPSA-N
• XLogP: 3.91
• TPSA: 131.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226421) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCC5(CC4)COC5)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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?

The InChIKey is KMIDOYNVSYZTBO-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H38FN9O4/c1-22-28(24-17-36-31(37-18-24)41-12-9-33(10-13-41)20-46-21-33)40-43(25-6-4-3-5-7-25)30(22)39-32(44)38-26-19-42(14-15-45-2)47-29(26)23-8-11-35-27(34)16-23/h3-8,11,16-18,26,29H,9-10,12-15,19-21H2,1-2H3,(H2,38,39,44)/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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 643.72 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).