2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide

C24H23BrN6O3 — CID 140677367

IUPAC2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(N(Cc2cn(Cc3ccc(Br)cc3)nn2)c2ncccc2C(N)=O)c1
InChIInChI=1S/C24H23BrN6O3/c1-33-19-9-10-22(34-2)21(12-19)31(24-20(23(26)32)4-3-11-27-24)15-18-14-30(29-28-18)13-16-5-7-17(25)8-6-16/h3-12,14H,13,15H2,1-2H3,(H2,26,32)
InChIKeySFUKOGRWULFBMD-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.94
Rot. Bonds9

About 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide

2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide (PubChem CID 140677367) has the molecular formula C24H23BrN6O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide
PubChem CID140677367
Molecular FormulaC24H23BrN6O3
Molecular Weight523.39 g/mol
Exact Mass522.10
IUPAC Name2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(N(Cc2cn(Cc3ccc(Br)cc3)nn2)c2ncccc2C(N)=O)c1
InChIInChI=1S/C24H23BrN6O3/c1-33-19-9-10-22(34-2)21(12-19)31(24-20(23(26)32)4-3-11-27-24)15-18-14-30(29-28-18)13-16-5-7-17(25)8-6-16/h3-12,14H,13,15H2,1-2H3,(H2,26,32)
InChIKeySFUKOGRWULFBMD-UHFFFAOYSA-N
XLogP3.94
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide?
The IUPAC name of 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide (CID 140677367) is 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide?
The canonical SMILES for 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide is COc1ccc(OC)c(N(Cc2cn(Cc3ccc(Br)cc3)nn2)c2ncccc2C(N)=O)c1.
What is the InChIKey of 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide?
The InChIKey is SFUKOGRWULFBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O3/c1-33-19-9-10-22(34-2)21(12-19)31(24-20(23(26)32)4-3-11-27-24)15-18-14-30(29-28-18)13-16-5-7-17(25)8-6-16/h3-12,14H,13,15H2,1-2H3,(H2,26,32).
What are the key properties of 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide?
2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide has a molecular weight of 523.39 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide is sourced from PubChem (CID 140677367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).