methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C23H17F2N5O4 — CID 59256850

IUPACmethyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC)c2nc(-c3cc(F)cc(F)c3)[nH]n2c1OC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H17F2N5O4/c1-26-18-17(22(31)33-3)20-27-19(14-9-15(24)11-16(25)10-14)28-30(20)21(18)34-23(32)29(2)12-13-7-5-4-6-8-13/h4-11H,12H2,2-3H3,(H,27,28)
InChIKeyXUJBQIWLKIININ-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.58
Rot. Bonds5

About methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59256850) has the molecular formula C23H17F2N5O4 and a molecular weight of 465.42 g/mol. Its IUPAC name is methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59256850
Molecular FormulaC23H17F2N5O4
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Namemethyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC)c2nc(-c3cc(F)cc(F)c3)[nH]n2c1OC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H17F2N5O4/c1-26-18-17(22(31)33-3)20-27-19(14-9-15(24)11-16(25)10-14)28-30(20)21(18)34-23(32)29(2)12-13-7-5-4-6-8-13/h4-11H,12H2,2-3H3,(H,27,28)
InChIKeyXUJBQIWLKIININ-UHFFFAOYSA-N
XLogP4.58
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59256850) is methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC)c2nc(-c3cc(F)cc(F)c3)[nH]n2c1OC(=O)N(C)Cc1ccccc1.
What is the InChIKey of methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is XUJBQIWLKIININ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O4/c1-26-18-17(22(31)33-3)20-27-19(14-9-15(24)11-16(25)10-14)28-30(20)21(18)34-23(32)29(2)12-13-7-5-4-6-8-13/h4-11H,12H2,2-3H3,(H,27,28).
What are the key properties of methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 465.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzyl(methyl)carbamoyl]oxy-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59256850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).