N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C₂₃H₁₆ClFN₆O₂ — CID 155538571

About N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155538571) has the molecular formula C₂₃H₁₆ClFN₆O₂ and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155538571
• Molecular Formula: C₂₃H₁₆ClFN₆O₂
• Molecular Weight: 462.87 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1
• InChI: InChI=1S/C23H16ClFN6O2/c1-12-20(33-13(2)27-12)22(32)28-15-7-8-19(25)17(9-15)21-29-23-26-10-14(11-31(23)30-21)16-5-3-4-6-18(16)24/h3-11H,1-2H3,(H,28,32)
• InChIKey: HAZYJWXPHPCCDB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 98.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.87
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155538571) is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1.

What is the InChIKey of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The InChIKey is HAZYJWXPHPCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2/c1-12-20(33-13(2)27-12)22(32)28-15-7-8-19(25)17(9-15)21-29-23-26-10-14(11-31(23)30-21)16-5-3-4-6-18(16)24/h3-11H,1-2H3,(H,28,32).

What are the key properties of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 462.87 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155538571 — identifiers, structure, computed properties (public domain)

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