6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde

C22H22F5N5O — CID 177333617

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde (PubChem CID 177333617) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde
• PubChem CID: 177333617
• Molecular Formula: C22H22F5N5O
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde
• SMILES: CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ccn(C)n2)c1C=O
• InChI: InChI=1S/C22H22F5N5O/c1-4-5-16-14(10-33)20(29-9-12-6-7-32(3)31-12)19(24)21(30-16)13-8-15(28)18(23)11(2)17(13)22(25,26)27/h6-8,10H,4-5,9,28H2,1-3H3,(H,29,30)
• InChIKey: ZBHVQRDSTNRSRV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.05
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-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde?

The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde (CID 177333617) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde.

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

The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde is CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ccn(C)n2)c1C=O.

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

The InChIKey is ZBHVQRDSTNRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-4-5-16-14(10-33)20(29-9-12-6-7-32(3)31-12)19(24)21(30-16)13-8-15(28)18(23)11(2)17(13)22(25,26)27/h6-8,10H,4-5,9,28H2,1-3H3,(H,29,30).

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

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde has a molecular weight of 467.44 g/mol, XLogP of 5.05, 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-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde is sourced from PubChem (CID 177333617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).