1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine

C19H22F5N3O — CID 171612431

About 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine

1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine (PubChem CID 171612431) has the molecular formula C19H22F5N3O and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine
• PubChem CID: 171612431
• Molecular Formula: C19H22F5N3O
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.17
• IUPAC Name: 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine
• SMILES: CC(C)(F)CC(C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C(F)F
• InChI: InChI=1S/C19H22F5N3O/c1-18(2,24)9-19(3,25)10-28-17-13(15(20)21)6-12(8-27-17)11-4-5-26-14(7-11)16(22)23/h4-8,15-16H,9-10,25H2,1-3H3
• InChIKey: XBQSAQYYFBPLPK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine?

The IUPAC name of 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine (CID 171612431) is 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine.

What is the SMILES notation for 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine?

The canonical SMILES for 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine is CC(C)(F)CC(C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C(F)F.

What is the InChIKey of 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine?

The InChIKey is XBQSAQYYFBPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N3O/c1-18(2,24)9-19(3,25)10-28-17-13(15(20)21)6-12(8-27-17)11-4-5-26-14(7-11)16(22)23/h4-8,15-16H,9-10,25H2,1-3H3.

What are the key properties of 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine?

1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine has a molecular weight of 403.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 171612431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).