5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide

C28H27F3N8O4 — CID 135230744

About 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide

5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 135230744) has the molecular formula C28H27F3N8O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide
• PubChem CID: 135230744
• Molecular Formula: C28H27F3N8O4
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.21
• IUPAC Name: 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C(N)=O)c(F)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
• InChI: InChI=1S/C28H27F3N8O4/c1-15-22(16-10-19(29)23(26(32)40)33-12-16)37-39(18-6-4-3-5-7-18)27(15)36-28(41)35-21-14-38(8-9-42-2)43-24(21)17-11-20(30)25(31)34-13-17/h3-7,10-13,21,24H,8-9,14H2,1-2H3,(H2,32,40)(H2,35,36,41)/t21-,24+/m1/s1
• InChIKey: AAXLWLZFUWUOPR-QPPBQGQZSA-N
• XLogP: 3.28
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide?

The IUPAC name of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide (CID 135230744) is 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide?

The canonical SMILES for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C(N)=O)c(F)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.

What is the InChIKey of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide?

The InChIKey is AAXLWLZFUWUOPR-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H27F3N8O4/c1-15-22(16-10-19(29)23(26(32)40)33-12-16)37-39(18-6-4-3-5-7-18)27(15)36-28(41)35-21-14-38(8-9-42-2)43-24(21)17-11-20(30)25(31)34-13-17/h3-7,10-13,21,24H,8-9,14H2,1-2H3,(H2,32,40)(H2,35,36,41)/t21-,24+/m1/s1.

What are the key properties of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide?

5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 596.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 135230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).