6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride

C21H29Cl3F4N4O — CID 54579459

About 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride

6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride (PubChem CID 54579459) has the molecular formula C21H29Cl3F4N4O and a molecular weight of 535.84 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
• PubChem CID: 54579459
• Molecular Formula: C21H29Cl3F4N4O
• Molecular Weight: 535.84 g/mol
• Exact Mass: 534.13
• IUPAC Name: 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
• SMILES: Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1.Cl.Cl.Cl
• InChI: InChI=1S/C21H26F4N4O.3ClH/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23;;;/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29);3*1H/t14-,18+;;;/m1.../s1
• InChIKey: LYJJBYKXPOKASA-URKBNYLXSA-N
• XLogP: 4.04
• TPSA: 72.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?

The IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride (CID 54579459) is 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride.

What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?

The canonical SMILES for 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1.Cl.Cl.Cl.

What is the InChIKey of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?

The InChIKey is LYJJBYKXPOKASA-URKBNYLXSA-N. The full InChI is InChI=1S/C21H26F4N4O.3ClH/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23;;;/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29);3*1H/t14-,18+;;;/m1.../s1.

What are the key properties of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?

6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride has a molecular weight of 535.84 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride is sourced from PubChem (CID 54579459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).