2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde

C26H19F2N5O2 — CID 166556702

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde (PubChem CID 166556702) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde
• PubChem CID: 166556702
• Molecular Formula: C26H19F2N5O2
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.15
• IUPAC Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde
• SMILES: Cc1c(F)c(C=O)cc2nc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)oc12
• InChI: InChI=1S/C26H19F2N5O2/c1-13-23(28)16(11-34)9-21-24(13)35-26(31-21)22-8-15(7-20(30-22)14-3-4-14)18-6-5-17(27)10-19(18)25-32-29-12-33(25)2/h5-12,14H,3-4H2,1-2H3
• InChIKey: QXIHQXIHHNRUIN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 86.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde?

The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde (CID 166556702) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde is Cc1c(F)c(C=O)cc2nc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)oc12.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde?

The InChIKey is QXIHQXIHHNRUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c1-13-23(28)16(11-34)9-21-24(13)35-26(31-21)22-8-15(7-20(30-22)14-3-4-14)18-6-5-17(27)10-19(18)25-32-29-12-33(25)2/h5-12,14H,3-4H2,1-2H3.

What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde?

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 471.47 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 166556702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).