5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide

C21H18BrN5O3 — CID 60551280

IUPAC5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1nnc2ccccn12
InChIInChI=1S/C21H18BrN5O3/c1-13(19-25-24-18-9-5-6-12-27(18)19)23-20(28)14-7-3-4-8-15(14)26(2)21(29)16-10-11-17(22)30-16/h3-13H,1-2H3,(H,23,28)
InChIKeyBYUOUUYSUFMZJA-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.85
Rot. Bonds5

About 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 60551280) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
PubChem CID60551280
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC Name5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1nnc2ccccn12
InChIInChI=1S/C21H18BrN5O3/c1-13(19-25-24-18-9-5-6-12-27(18)19)23-20(28)14-7-3-4-8-15(14)26(2)21(29)16-10-11-17(22)30-16/h3-13H,1-2H3,(H,23,28)
InChIKeyBYUOUUYSUFMZJA-UHFFFAOYSA-N
XLogP3.85
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide (CID 60551280) is 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide is CC(NC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1nnc2ccccn12.
What is the InChIKey of 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is BYUOUUYSUFMZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c1-13(19-25-24-18-9-5-6-12-27(18)19)23-20(28)14-7-3-4-8-15(14)26(2)21(29)16-10-11-17(22)30-16/h3-13H,1-2H3,(H,23,28).
What are the key properties of 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 468.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 60551280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).