benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C38H41FN10O5 — CID 135226375

About benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 135226375) has the molecular formula C38H41FN10O5 and a molecular weight of 736.81 g/mol. Its IUPAC name is benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 135226375
• Molecular Formula: C38H41FN10O5
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.32
• IUPAC Name: benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C38H41FN10O5/c1-26-33(29-22-41-36(42-23-29)46-15-17-47(18-16-46)38(51)53-25-27-9-5-3-6-10-27)45-49(30-11-7-4-8-12-30)35(26)44-37(50)43-31-24-48(19-20-52-2)54-34(31)28-13-14-40-32(39)21-28/h3-14,21-23,31,34H,15-20,24-25H2,1-2H3,(H2,43,44,50)/t31-,34+/m1/s1
• InChIKey: WCOKQZVWXNRBFZ-FJQKOURKSA-N
• XLogP: 4.76
• TPSA: 152.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	4.76
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 benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 135226375) is benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is WCOKQZVWXNRBFZ-FJQKOURKSA-N. The full InChI is InChI=1S/C38H41FN10O5/c1-26-33(29-22-41-36(42-23-29)46-15-17-47(18-16-46)38(51)53-25-27-9-5-3-6-10-27)45-49(30-11-7-4-8-12-30)35(26)44-37(50)43-31-24-48(19-20-52-2)54-34(31)28-13-14-40-32(39)21-28/h3-14,21-23,31,34H,15-20,24-25H2,1-2H3,(H2,43,44,50)/t31-,34+/m1/s1.

What are the key properties of benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 736.81 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135226375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).