6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde

C21H19F5N4O2 — CID 177333737

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde (PubChem CID 177333737) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde
• PubChem CID: 177333737
• Molecular Formula: C21H19F5N4O2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.14
• IUPAC Name: 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde
• SMILES: CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnoc2)c1C=O
• InChI: InChI=1S/C21H19F5N4O2/c1-3-4-15-13(8-31)19(28-6-11-7-29-32-9-11)18(23)20(30-15)12-5-14(27)17(22)10(2)16(12)21(24,25)26/h5,7-9H,3-4,6,27H2,1-2H3,(H,28,30)
• InChIKey: ZGNHBJLZWCCKFY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde?

The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde (CID 177333737) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde.

What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde?

The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde is CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnoc2)c1C=O.

What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde?

The InChIKey is ZGNHBJLZWCCKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c1-3-4-15-13(8-31)19(28-6-11-7-29-32-9-11)18(23)20(30-15)12-5-14(27)17(22)10(2)16(12)21(24,25)26/h5,7-9H,3-4,6,27H2,1-2H3,(H,28,30).

What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde?

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde has a molecular weight of 454.40 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde is sourced from PubChem (CID 177333737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).