benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C38H40F2N10O5 — CID 135226374

About benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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-(2,6-difluoro-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 135226374) has the molecular formula C38H40F2N10O5 and a molecular weight of 754.80 g/mol. Its IUPAC name is benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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-(2,6-difluoro-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: 135226374
• Molecular Formula: C38H40F2N10O5
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.32
• IUPAC Name: benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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](c2cc(F)nc(F)c2)O1
• InChI: InChI=1S/C38H40F2N10O5/c1-25-33(28-21-41-36(42-22-28)47-13-15-48(16-14-47)38(52)54-24-26-9-5-3-6-10-26)46-50(29-11-7-4-8-12-29)35(25)45-37(51)43-30-23-49(17-18-53-2)55-34(30)27-19-31(39)44-32(40)20-27/h3-12,19-22,30,34H,13-18,23-24H2,1-2H3,(H2,43,45,51)/t30-,34+/m1/s1
• InChIKey: ORLSURDPRCYULU-HKFHRXRESA-N
• XLogP: 4.89
• TPSA: 152.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	4.89
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-(2,6-difluoro-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-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 135226374) is benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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-(2,6-difluoro-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-(2,6-difluoro-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](c2cc(F)nc(F)c2)O1.

What is the InChIKey of benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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 ORLSURDPRCYULU-HKFHRXRESA-N. The full InChI is InChI=1S/C38H40F2N10O5/c1-25-33(28-21-41-36(42-22-28)47-13-15-48(16-14-47)38(52)54-24-26-9-5-3-6-10-26)46-50(29-11-7-4-8-12-29)35(25)45-37(51)43-30-23-49(17-18-53-2)55-34(30)27-19-31(39)44-32(40)20-27/h3-12,19-22,30,34H,13-18,23-24H2,1-2H3,(H2,43,45,51)/t30-,34+/m1/s1.

What are the key properties of benzyl 4-[5-[5-[[(4R,5S)-5-(2,6-difluoro-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-(2,6-difluoro-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 754.80 g/mol, XLogP of 4.89, 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-(2,6-difluoro-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 135226374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).