methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C26H28F2N8O6 — CID 90455684

IUPACmethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)c4cnn5cccnc45)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28F2N8O6/c1-15(32-23(37)18-13-31-36-5-3-4-29-22(18)36)24(38)34-8-6-33(7-9-34)21-19(27)10-16(11-20(21)28)35-14-17(42-26(35)40)12-30-25(39)41-2/h3-5,10-11,13,15,17H,6-9,12,14H2,1-2H3,(H,30,39)(H,32,37)/t15-,17-/m0/s1
InChIKeyJGRPBKLKIDHNEQ-RDJZCZTQSA-N
MW586.56 g/mol
LogP1.16
Rot. Bonds7

About methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 90455684) has the molecular formula C26H28F2N8O6 and a molecular weight of 586.56 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID90455684
Molecular FormulaC26H28F2N8O6
Molecular Weight586.56 g/mol
Exact Mass586.21
IUPAC Namemethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)c4cnn5cccnc45)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28F2N8O6/c1-15(32-23(37)18-13-31-36-5-3-4-29-22(18)36)24(38)34-8-6-33(7-9-34)21-19(27)10-16(11-20(21)28)35-14-17(42-26(35)40)12-30-25(39)41-2/h3-5,10-11,13,15,17H,6-9,12,14H2,1-2H3,(H,30,39)(H,32,37)/t15-,17-/m0/s1
InChIKeyJGRPBKLKIDHNEQ-RDJZCZTQSA-N
XLogP1.16
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Related Compounds

methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
methyl N-[[3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428567
methyl N-[[(5S)-3-[3-fluoro-4-[4-[(2S)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 46196410
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999339
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158360234
N-[(2S)-1-[4-[2,6-difluoro-4-[(5R)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-fluoropyridine-3-carboxamide
CID 58459640
methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 74962418
N-[(2S)-1-[4-[4-[(5S)-5-[(1-ethoxyethenylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 90455697
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(1,2-oxazole-5-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428526

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 90455684) is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)c4cnn5cccnc45)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is JGRPBKLKIDHNEQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C26H28F2N8O6/c1-15(32-23(37)18-13-31-36-5-3-4-29-22(18)36)24(38)34-8-6-33(7-9-34)21-19(27)10-16(11-20(21)28)35-14-17(42-26(35)40)12-30-25(39)41-2/h3-5,10-11,13,15,17H,6-9,12,14H2,1-2H3,(H,30,39)(H,32,37)/t15-,17-/m0/s1.
What are the key properties of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 586.56 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 90455684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).