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

C30H36F2N8O5 — CID 90455697

IUPACN-[(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
SMILESC=C(NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@@H](NC(=O)c4cn5cccnc5n4)C(C)C)CC3)c(F)c2)C(=O)O1)OCC
InChIInChI=1S/C30H36F2N8O5/c1-5-44-19(4)34-15-21-16-40(30(43)45-21)20-13-22(31)26(23(32)14-20)37-9-11-38(12-10-37)28(42)25(18(2)3)36-27(41)24-17-39-8-6-7-33-29(39)35-24/h6-8,13-14,17-18,21,25,34H,4-5,9-12,15-16H2,1-3H3,(H,36,41)/t21-,25-/m0/s1
InChIKeyXLCVXGNVEBIGEO-OFVILXPXSA-N
MW626.67 g/mol
LogP2.53
Rot. Bonds11

About 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

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 (PubChem CID 90455697) has the molecular formula C30H36F2N8O5 and a molecular weight of 626.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90455697
Molecular FormulaC30H36F2N8O5
Molecular Weight626.67 g/mol
Exact Mass626.28
IUPAC NameN-[(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
SMILESC=C(NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@@H](NC(=O)c4cn5cccnc5n4)C(C)C)CC3)c(F)c2)C(=O)O1)OCC
InChIInChI=1S/C30H36F2N8O5/c1-5-44-19(4)34-15-21-16-40(30(43)45-21)20-13-22(31)26(23(32)14-20)37-9-11-38(12-10-37)28(42)25(18(2)3)36-27(41)24-17-39-8-6-7-33-29(39)35-24/h6-8,13-14,17-18,21,25,34H,4-5,9-12,15-16H2,1-3H3,(H,36,41)/t21-,25-/m0/s1
InChIKeyXLCVXGNVEBIGEO-OFVILXPXSA-N
XLogP2.53
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.67
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[(5R)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen carbonate
CID 70891439
2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459462
(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 58459444
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-[3,5-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
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
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
methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428622
methyl N-[[(5S)-3-[4-[4-[2-[ethyl(imidazo[1,2-a]pyrazine-2-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 46213283
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@@H](NC(=O)c4cn5cccnc5n4)C(C)C)CC3)c(F)c2)C(=O)O1)OCC.
What is the InChIKey of 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?
The InChIKey is XLCVXGNVEBIGEO-OFVILXPXSA-N. The full InChI is InChI=1S/C30H36F2N8O5/c1-5-44-19(4)34-15-21-16-40(30(43)45-21)20-13-22(31)26(23(32)14-20)37-9-11-38(12-10-37)28(42)25(18(2)3)36-27(41)24-17-39-8-6-7-33-29(39)35-24/h6-8,13-14,17-18,21,25,34H,4-5,9-12,15-16H2,1-3H3,(H,36,41)/t21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.67 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90455697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).