1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one

C23H18FN5O — CID 157084336

IUPAC1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
SMILES[C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1
InChIInChI=1S/C23H18FN5O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21/h3-11H,12-13H2,1H3,(H2,25,28)
InChIKeyITJMWMAZMIIZIR-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one

1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one (PubChem CID 157084336) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
PubChem CID157084336
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
SMILES[C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1
InChIInChI=1S/C23H18FN5O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21/h3-11H,12-13H2,1H3,(H2,25,28)
InChIKeyITJMWMAZMIIZIR-UHFFFAOYSA-N
XLogP4.33
TPSA77.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The IUPAC name of 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one (CID 157084336) is 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one is [C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1.
What is the InChIKey of 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The InChIKey is ITJMWMAZMIIZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21/h3-11H,12-13H2,1H3,(H2,25,28).
What are the key properties of 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one has a molecular weight of 399.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one is sourced from PubChem (CID 157084336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).