N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial

C41H41F2N9O8 — CID 159085012

About N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial

N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial (PubChem CID 159085012) has the molecular formula C41H41F2N9O8 and a molecular weight of 825.83 g/mol. Its IUPAC name is N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial.

Molecular Properties

• Compound Name: N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial
• PubChem CID: 159085012
• Molecular Formula: C41H41F2N9O8
• Molecular Weight: 825.83 g/mol
• Exact Mass: 825.30
• IUPAC Name: N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial
• SMILES: CC(=O)CC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(NN)c(F)c2)C(=O)O1.O=CC(C=O)c1ccncc1
• InChI: InChI=1S/C21H19FN4O3.C12H15FN4O3.C8H7NO2/c1-14(27)5-7-17-13-25(21(28)29-17)16-6-8-20(18(22)10-16)26-12-15(11-24-26)19-4-2-3-9-23-19;1-7(18)15-5-9-6-17(12(19)20-9)8-2-3-11(16-14)10(13)4-8;10-5-8(6-11)7-1-3-9-4-2-7/h2-4,6,8-12,17H,5,7,13H2,1H3;2-4,9,16H,5-6,14H2,1H3,(H,15,18);1-6,8H/t17-;9-;/m00./s1
• InChIKey: KBIMUEYVOACLGI-YSDBMNEYSA-N
• XLogP: 4.90
• TPSA: 221.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.83
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial?

The IUPAC name of N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial (CID 159085012) is N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial.

What is the SMILES notation for N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial?

The canonical SMILES for N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial is CC(=O)CC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(NN)c(F)c2)C(=O)O1.O=CC(C=O)c1ccncc1.

What is the InChIKey of N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial?

The InChIKey is KBIMUEYVOACLGI-YSDBMNEYSA-N. The full InChI is InChI=1S/C21H19FN4O3.C12H15FN4O3.C8H7NO2/c1-14(27)5-7-17-13-25(21(28)29-17)16-6-8-20(18(22)10-16)26-12-15(11-24-26)19-4-2-3-9-23-19;1-7(18)15-5-9-6-17(12(19)20-9)8-2-3-11(16-14)10(13)4-8;10-5-8(6-11)7-1-3-9-4-2-7/h2-4,6,8-12,17H,5,7,13H2,1H3;2-4,9,16H,5-6,14H2,1H3,(H,15,18);1-6,8H/t17-;9-;/m00./s1.

What are the key properties of N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial?

N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial has a molecular weight of 825.83 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-(3-fluoro-4-hydrazinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-pyridin-4-ylpropanedial is sourced from PubChem (CID 159085012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).