benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C39H41F2N9O5 — CID 135226413

IUPACbenzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C39H41F2N9O5/c1-26-34(29-22-42-37(43-23-29)47-15-17-48(18-16-47)39(52)54-25-27-9-5-3-6-10-27)46-50(30-11-7-4-8-12-30)36(26)45-38(51)44-33-24-49(19-20-53-2)55-35(33)28-13-14-31(40)32(41)21-28/h3-14,21-23,33,35H,15-20,24-25H2,1-2H3,(H2,44,45,51)/t33-,35+/m1/s1
InChIKeyXBNIDEIKBNOMOW-OQBISYOISA-N
MW753.81 g/mol
LogP5.50
Rot. Bonds11

About benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 135226413) has the molecular formula C39H41F2N9O5 and a molecular weight of 753.81 g/mol. Its IUPAC name is benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID135226413
Molecular FormulaC39H41F2N9O5
Molecular Weight753.81 g/mol
Exact Mass753.32
IUPAC Namebenzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C39H41F2N9O5/c1-26-34(29-22-42-37(43-23-29)47-15-17-48(18-16-47)39(52)54-25-27-9-5-3-6-10-27)46-50(30-11-7-4-8-12-30)36(26)45-38(51)44-33-24-49(19-20-53-2)55-35(33)28-13-14-31(40)32(41)21-28/h3-14,21-23,33,35H,15-20,24-25H2,1-2H3,(H2,44,45,51)/t33-,35+/m1/s1
InChIKeyXBNIDEIKBNOMOW-OQBISYOISA-N
XLogP5.50
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.81
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 135226413) is benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XBNIDEIKBNOMOW-OQBISYOISA-N. The full InChI is InChI=1S/C39H41F2N9O5/c1-26-34(29-22-42-37(43-23-29)47-15-17-48(18-16-47)39(52)54-25-27-9-5-3-6-10-27)46-50(30-11-7-4-8-12-30)36(26)45-38(51)44-33-24-49(19-20-53-2)55-35(33)28-13-14-31(40)32(41)21-28/h3-14,21-23,33,35H,15-20,24-25H2,1-2H3,(H2,44,45,51)/t33-,35+/m1/s1.
What are the key properties of benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 753.81 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).