1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C29H29FN8O4 — CID 135230740

About 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135230740) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135230740
• Molecular Formula: C29H29FN8O4
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.23
• IUPAC Name: 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C#N)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C29H29FN8O4/c1-18-25(21-13-20(15-31)28(41-3)33-16-21)36-38(22-7-5-4-6-8-22)27(18)35-29(39)34-23-17-37(11-12-40-2)42-26(23)19-9-10-32-24(30)14-19/h4-10,13-14,16,23,26H,11-12,17H2,1-3H3,(H2,34,35,39)/t23-,26+/m1/s1
• InChIKey: NDUBAHHUPSLVMQ-BVAGGSTKSA-N
• XLogP: 3.78
• TPSA: 139.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.78
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-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135230740) is 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C#N)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The InChIKey is NDUBAHHUPSLVMQ-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-18-25(21-13-20(15-31)28(41-3)33-16-21)36-38(22-7-5-4-6-8-22)27(18)35-29(39)34-23-17-37(11-12-40-2)42-26(23)19-9-10-32-24(30)14-19/h4-10,13-14,16,23,26H,11-12,17H2,1-3H3,(H2,34,35,39)/t23-,26+/m1/s1.

What are the key properties of 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 572.60 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-cyano-6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135230740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).