2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate

C29H33FN6O5 — CID 10312009

IUPAC2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN(C)C)cc5)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H33FN6O5/c1-19(37)31-13-24-17-36(29(39)41-24)23-8-9-27(25(30)12-23)34-15-22-16-35(32-26(22)18-34)10-11-40-28(38)21-6-4-20(5-7-21)14-33(2)3/h4-9,12,16,24H,10-11,13-15,17-18H2,1-3H3,(H,31,37)/t24-/m0/s1
InChIKeyBJAGIXGVVWRTDL-DEOSSOPVSA-N
MW564.62 g/mol
LogP2.92
Rot. Bonds10

About 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate

2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate (PubChem CID 10312009) has the molecular formula C29H33FN6O5 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Name2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate
PubChem CID10312009
Molecular FormulaC29H33FN6O5
Molecular Weight564.62 g/mol
Exact Mass564.25
IUPAC Name2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN(C)C)cc5)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H33FN6O5/c1-19(37)31-13-24-17-36(29(39)41-24)23-8-9-27(25(30)12-23)34-15-22-16-35(32-26(22)18-34)10-11-40-28(38)21-6-4-20(5-7-21)14-33(2)3/h4-9,12,16,24H,10-11,13-15,17-18H2,1-3H3,(H,31,37)/t24-/m0/s1
InChIKeyBJAGIXGVVWRTDL-DEOSSOPVSA-N
XLogP2.92
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate (CID 10312009) is 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate is CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN(C)C)cc5)nc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate?
The InChIKey is BJAGIXGVVWRTDL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33FN6O5/c1-19(37)31-13-24-17-36(29(39)41-24)23-8-9-27(25(30)12-23)34-15-22-16-35(32-26(22)18-34)10-11-40-28(38)21-6-4-20(5-7-21)14-33(2)3/h4-9,12,16,24H,10-11,13-15,17-18H2,1-3H3,(H,31,37)/t24-/m0/s1.
What are the key properties of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate?
2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate has a molecular weight of 564.62 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 10312009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).