methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate

C25H21ClN4O3 — CID 73054449

IUPACmethyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1
InChIInChI=1S/C25H21ClN4O3/c1-32-24(31)18-6-2-5-17(12-18)22-8-9-23(33-22)21-14-27-29-25(28-21)30-11-10-19(15-30)16-4-3-7-20(26)13-16/h2-9,12-14,19H,10-11,15H2,1H3
InChIKeyOCLILUGHPUQODF-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.23
Rot. Bonds5

About methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate

methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate (PubChem CID 73054449) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate
PubChem CID73054449
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Namemethyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1
InChIInChI=1S/C25H21ClN4O3/c1-32-24(31)18-6-2-5-17(12-18)22-8-9-23(33-22)21-14-27-29-25(28-21)30-11-10-19(15-30)16-4-3-7-20(26)13-16/h2-9,12-14,19H,10-11,15H2,1H3
InChIKeyOCLILUGHPUQODF-UHFFFAOYSA-N
XLogP5.23
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate (CID 73054449) is methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1.
What is the InChIKey of methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate?
The InChIKey is OCLILUGHPUQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-32-24(31)18-6-2-5-17(12-18)22-8-9-23(33-22)21-14-27-29-25(28-21)30-11-10-19(15-30)16-4-3-7-20(26)13-16/h2-9,12-14,19H,10-11,15H2,1H3.
What are the key properties of methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate?
methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate has a molecular weight of 460.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazin-5-yl]furan-2-yl]benzoate is sourced from PubChem (CID 73054449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).