[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate

C24H25F2N5O6 — CID 70342186

IUPAC[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25F2N5O6/c1-15(32)28-12-18-13-31(24(35)37-18)17-9-19(25)22(20(26)10-17)30-7-5-29(6-8-30)21(33)14-36-23(34)16-3-2-4-27-11-16/h2-4,9-11,18H,5-8,12-14H2,1H3,(H,28,32)
InChIKeyOTZCSHWGYZYBHV-UHFFFAOYSA-N
MW517.49 g/mol
LogP1.33
Rot. Bonds7

About [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate

[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 70342186) has the molecular formula C24H25F2N5O6 and a molecular weight of 517.49 g/mol. Its IUPAC name is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID70342186
Molecular FormulaC24H25F2N5O6
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25F2N5O6/c1-15(32)28-12-18-13-31(24(35)37-18)17-9-19(25)22(20(26)10-17)30-7-5-29(6-8-30)21(33)14-36-23(34)16-3-2-4-27-11-16/h2-4,9-11,18H,5-8,12-14H2,1H3,(H,28,32)
InChIKeyOTZCSHWGYZYBHV-UHFFFAOYSA-N
XLogP1.33
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate with MolForge

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Related Compounds

[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 5035879
pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781159
pyridin-3-ylmethyl N-[[4-[[5-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781182
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781203
Nicotinic acid (4-fluoro-phenylcarbamoyl)-methyl ester
CID 656057
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
{[4-(Morpholin-4-yl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2417505
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 4070511
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9389751
pyridin-3-ylmethyl N-[[4-[[2-fluoro-6-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 168290772
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 6-chloropyridine-3-carboxylate
CID 2363881
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2376920

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 70342186) is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate is CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is OTZCSHWGYZYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O6/c1-15(32)28-12-18-13-31(24(35)37-18)17-9-19(25)22(20(26)10-17)30-7-5-29(6-8-30)21(33)14-36-23(34)16-3-2-4-27-11-16/h2-4,9-11,18H,5-8,12-14H2,1H3,(H,28,32).
What are the key properties of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 70342186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).