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

C₂₂H₁₅ClFN₇O₂ — CID 155511846

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

N-[3-[6-(2-chloro-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155511846) has the molecular formula C₂₂H₁₅ClFN₇O₂ and a molecular weight of 463.86 g/mol. Its IUPAC name is N-[3-[6-(2-chloro-3-pyridinyl)-[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-chloro-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155511846
• Molecular Formula: C₂₂H₁₅ClFN₇O₂
• Molecular Weight: 463.86 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[3-[6-(2-chloro-3-pyridinyl)-[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(-c5cccnc5Cl)cn4n3)c2)o1
• InChI: InChI=1S/C22H15ClFN7O2/c1-11-18(33-12(2)27-11)21(32)28-14-5-6-17(24)16(8-14)20-29-22-26-9-13(10-31(22)30-20)15-4-3-7-25-19(15)23/h3-10H,1-2H3,(H,28,32)
• InChIKey: BOSGXLLFXFMPIV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.86
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-chloro-3-pyridinyl)-[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-chloro-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155511846) is N-[3-[6-(2-chloro-3-pyridinyl)-[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-chloro-3-pyridinyl)-[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-chloro-3-pyridinyl)-[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(-c5cccnc5Cl)cn4n3)c2)o1.

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

The InChIKey is BOSGXLLFXFMPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O2/c1-11-18(33-12(2)27-11)21(32)28-14-5-6-17(24)16(8-14)20-29-22-26-9-13(10-31(22)30-20)15-4-3-7-25-19(15)23/h3-10H,1-2H3,(H,28,32).

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

N-[3-[6-(2-chloro-3-pyridinyl)-[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 463.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2-chloro-3-pyridinyl)-[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 155511846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155511846 — identifiers, structure, computed properties (public domain)

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