ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C26H28F2N8O6 — CID 46213485

IUPACethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28F2N8O6/c1-2-41-25(39)31-11-17-14-36(26(40)42-17)16-9-18(27)23(19(28)10-16)34-7-5-33(6-8-34)22(37)13-30-24(38)20-15-35-4-3-29-12-21(35)32-20/h3-4,9-10,12,15,17H,2,5-8,11,13-14H2,1H3,(H,30,38)(H,31,39)/t17-/m0/s1
InChIKeyRMYHJPWSPOXMFZ-KRWDZBQOSA-N
MW586.56 g/mol
LogP1.16
Rot. Bonds8

About ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 46213485) has the molecular formula C26H28F2N8O6 and a molecular weight of 586.56 g/mol. Its IUPAC name is ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID46213485
Molecular FormulaC26H28F2N8O6
Molecular Weight586.56 g/mol
Exact Mass586.21
IUPAC Nameethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28F2N8O6/c1-2-41-25(39)31-11-17-14-36(26(40)42-17)16-9-18(27)23(19(28)10-16)34-7-5-33(6-8-34)22(37)13-30-24(38)20-15-35-4-3-29-12-21(35)32-20/h3-4,9-10,12,15,17H,2,5-8,11,13-14H2,1H3,(H,30,38)(H,31,39)/t17-/m0/s1
InChIKeyRMYHJPWSPOXMFZ-KRWDZBQOSA-N
XLogP1.16
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
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 ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 46213485) is ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is RMYHJPWSPOXMFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28F2N8O6/c1-2-41-25(39)31-11-17-14-36(26(40)42-17)16-9-18(27)23(19(28)10-16)34-7-5-33(6-8-34)22(37)13-30-24(38)20-15-35-4-3-29-12-21(35)32-20/h3-4,9-10,12,15,17H,2,5-8,11,13-14H2,1H3,(H,30,38)(H,31,39)/t17-/m0/s1.
What are the key properties of ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]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, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 46213485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).