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

C23H17F2N5O4 — CID 70903690

IUPACmethyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCOC(=O)c1c(C#N)c(OC(=O)N(C)Cc2ccccc2)n2[nH]c(-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C23H17F2N5O4/c1-29(12-13-6-4-3-5-7-13)23(32)34-21-17(11-26)18(22(31)33-2)20-27-19(28-30(20)21)14-8-15(24)10-16(25)9-14/h3-10H,12H2,1-2H3,(H,27,28)
InChIKeyCYVLHUUHTHPWKY-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.90
Rot. Bonds5

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

methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 70903690) has the molecular formula C23H17F2N5O4 and a molecular weight of 465.42 g/mol. Its IUPAC name is methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID70903690
Molecular FormulaC23H17F2N5O4
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Namemethyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCOC(=O)c1c(C#N)c(OC(=O)N(C)Cc2ccccc2)n2[nH]c(-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C23H17F2N5O4/c1-29(12-13-6-4-3-5-7-13)23(32)34-21-17(11-26)18(22(31)33-2)20-27-19(28-30(20)21)14-8-15(24)10-16(25)9-14/h3-10H,12H2,1-2H3,(H,27,28)
InChIKeyCYVLHUUHTHPWKY-UHFFFAOYSA-N
XLogP3.90
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 70903690) is methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is COC(=O)c1c(C#N)c(OC(=O)N(C)Cc2ccccc2)n2[nH]c(-c3cc(F)cc(F)c3)nc12.
What is the InChIKey of methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CYVLHUUHTHPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O4/c1-29(12-13-6-4-3-5-7-13)23(32)34-21-17(11-26)18(22(31)33-2)20-27-19(28-30(20)21)14-8-15(24)10-16(25)9-14/h3-10H,12H2,1-2H3,(H,27,28).
What are the key properties of methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 465.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 70903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).