[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

C36H35F2N9O5 — CID 135230547

IUPAC[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1
InChIInChI=1S/C36H35F2N9O5/c1-22-31(25-17-39-35(40-18-25)45-19-27(20-45)51-34(48)23-9-5-3-6-10-23)44-47(26-11-7-4-8-12-26)33(22)43-36(49)41-28-21-46(13-14-50-2)52-32(28)24-15-29(37)42-30(38)16-24/h3-12,15-18,27-28,32H,13-14,19-21H2,1-2H3,(H2,41,43,49)/t28-,32+/m1/s1
InChIKeyMDIYSOBSEQTBSM-NSJVFKKDSA-N
MW711.73 g/mol
LogP4.48
Rot. Bonds11

About [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (PubChem CID 135230547) has the molecular formula C36H35F2N9O5 and a molecular weight of 711.73 g/mol. Its IUPAC name is [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.

Molecular Properties

Compound Name[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
PubChem CID135230547
Molecular FormulaC36H35F2N9O5
Molecular Weight711.73 g/mol
Exact Mass711.27
IUPAC Name[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1
InChIInChI=1S/C36H35F2N9O5/c1-22-31(25-17-39-35(40-18-25)45-19-27(20-45)51-34(48)23-9-5-3-6-10-23)44-47(26-11-7-4-8-12-26)33(22)43-36(49)41-28-21-46(13-14-50-2)52-32(28)24-15-29(37)42-30(38)16-24/h3-12,15-18,27-28,32H,13-14,19-21H2,1-2H3,(H2,41,43,49)/t28-,32+/m1/s1
InChIKeyMDIYSOBSEQTBSM-NSJVFKKDSA-N
XLogP4.48
TPSA148.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The IUPAC name of [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (CID 135230547) is [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.
What is the SMILES notation for [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The canonical SMILES for [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1.
What is the InChIKey of [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The InChIKey is MDIYSOBSEQTBSM-NSJVFKKDSA-N. The full InChI is InChI=1S/C36H35F2N9O5/c1-22-31(25-17-39-35(40-18-25)45-19-27(20-45)51-34(48)23-9-5-3-6-10-23)44-47(26-11-7-4-8-12-26)33(22)43-36(49)41-28-21-46(13-14-50-2)52-32(28)24-15-29(37)42-30(38)16-24/h3-12,15-18,27-28,32H,13-14,19-21H2,1-2H3,(H2,41,43,49)/t28-,32+/m1/s1.
What are the key properties of [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?
[1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate has a molecular weight of 711.73 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-[[(4R,5S)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is sourced from PubChem (CID 135230547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).