[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate

C32H34F2N6O6 — CID 135230751

IUPAC[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(COC(C)=O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H34F2N6O6/c1-19-28(22-14-23(18-45-20(2)41)31(44-4)35-16-22)38-40(24-8-6-5-7-9-24)30(19)37-32(42)36-27-17-39(12-13-43-3)46-29(27)21-10-11-25(33)26(34)15-21/h5-11,14-16,27,29H,12-13,17-18H2,1-4H3,(H2,36,37,42)/t27-,29+/m1/s1
InChIKeyOAKWFPRGEYDSJL-PXJZQJOASA-N
MW636.66 g/mol
LogP4.72
Rot. Bonds11

About [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate

[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate (PubChem CID 135230751) has the molecular formula C32H34F2N6O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate
PubChem CID135230751
Molecular FormulaC32H34F2N6O6
Molecular Weight636.66 g/mol
Exact Mass636.25
IUPAC Name[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(COC(C)=O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H34F2N6O6/c1-19-28(22-14-23(18-45-20(2)41)31(44-4)35-16-22)38-40(24-8-6-5-7-9-24)30(19)37-32(42)36-27-17-39(12-13-43-3)46-29(27)21-10-11-25(33)26(34)15-21/h5-11,14-16,27,29H,12-13,17-18H2,1-4H3,(H2,36,37,42)/t27-,29+/m1/s1
InChIKeyOAKWFPRGEYDSJL-PXJZQJOASA-N
XLogP4.72
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate?
The IUPAC name of [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate (CID 135230751) is [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(COC(C)=O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate?
The InChIKey is OAKWFPRGEYDSJL-PXJZQJOASA-N. The full InChI is InChI=1S/C32H34F2N6O6/c1-19-28(22-14-23(18-45-20(2)41)31(44-4)35-16-22)38-40(24-8-6-5-7-9-24)30(19)37-32(42)36-27-17-39(12-13-43-3)46-29(27)21-10-11-25(33)26(34)15-21/h5-11,14-16,27,29H,12-13,17-18H2,1-4H3,(H2,36,37,42)/t27-,29+/m1/s1.
What are the key properties of [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate?
[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate has a molecular weight of 636.66 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-3-pyridinyl]methyl acetate is sourced from PubChem (CID 135230751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).