[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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate

C31H33F2N7O6 — CID 135226251

IUPAC[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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(COC(C)=O)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C31H33F2N7O6/c1-18-26(21-12-22(17-45-19(2)41)30(42)38(3)15-21)37-40(23-8-6-5-7-9-23)29(18)36-31(43)35-25-16-39(10-11-44-4)46-27(25)20-13-24(32)28(33)34-14-20/h5-9,12-15,25,27H,10-11,16-17H2,1-4H3,(H2,35,36,43)/t25-,27+/m1/s1
InChIKeySHZFUFDOYFDCBW-VPUSJEBWSA-N
MW637.64 g/mol
LogP3.41
Rot. Bonds10

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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate

[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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate (PubChem CID 135226251) has the molecular formula C31H33F2N7O6 and a molecular weight of 637.64 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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate.

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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate
PubChem CID135226251
Molecular FormulaC31H33F2N7O6
Molecular Weight637.64 g/mol
Exact Mass637.25
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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(COC(C)=O)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C31H33F2N7O6/c1-18-26(21-12-22(17-45-19(2)41)30(42)38(3)15-21)37-40(23-8-6-5-7-9-23)29(18)36-31(43)35-25-16-39(10-11-44-4)46-27(25)20-13-24(32)28(33)34-14-20/h5-9,12-15,25,27H,10-11,16-17H2,1-4H3,(H2,35,36,43)/t25-,27+/m1/s1
InChIKeySHZFUFDOYFDCBW-VPUSJEBWSA-N
XLogP3.41
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate?
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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate (CID 135226251) 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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate.
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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate?
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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(COC(C)=O)c(=O)n(C)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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate?
The InChIKey is SHZFUFDOYFDCBW-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H33F2N7O6/c1-18-26(21-12-22(17-45-19(2)41)30(42)38(3)15-21)37-40(23-8-6-5-7-9-23)29(18)36-31(43)35-25-16-39(10-11-44-4)46-27(25)20-13-24(32)28(33)34-14-20/h5-9,12-15,25,27H,10-11,16-17H2,1-4H3,(H2,35,36,43)/t25-,27+/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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate?
[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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate has a molecular weight of 637.64 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-1-methyl-2-oxo-3-pyridinyl]methyl acetate is sourced from PubChem (CID 135226251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).