1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea

C35H40FN11O4 — CID 135230710

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135230710) has the molecular formula C35H40FN11O4 and a molecular weight of 697.78 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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230710
• Molecular Formula: C35H40FN11O4
• Molecular Weight: 697.78 g/mol
• Exact Mass: 697.32
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4CC(=O)N3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C35H40FN11O4/c1-23-31(25-17-27-34(38-19-25)45(22-39-27)21-30(48)44-13-11-43(2)12-14-44)42-47(26-7-5-4-6-8-26)33(23)41-35(49)40-28-20-46(15-16-50-3)51-32(28)24-9-10-37-29(36)18-24/h4-10,17-19,22,28,32H,11-16,20-21H2,1-3H3,(H2,40,41,49)/t28-,32+/m1/s1
• InChIKey: YBLJDOMMWFBQNP-NSJVFKKDSA-N
• XLogP: 3.03
• TPSA: 147.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.78
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea (CID 135230710) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4CC(=O)N3CCN(C)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-[4-methyl-3-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea?

The InChIKey is YBLJDOMMWFBQNP-NSJVFKKDSA-N. The full InChI is InChI=1S/C35H40FN11O4/c1-23-31(25-17-27-34(38-19-25)45(22-39-27)21-30(48)44-13-11-43(2)12-14-44)42-47(26-7-5-4-6-8-26)33(23)41-35(49)40-28-20-46(15-16-50-3)51-32(28)24-9-10-37-29(36)18-24/h4-10,17-19,22,28,32H,11-16,20-21H2,1-3H3,(H2,40,41,49)/t28-,32+/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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 697.78 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).