6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride

C22H32ClFN4O — CID 71718217

About 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride

6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride (PubChem CID 71718217) has the molecular formula C22H32ClFN4O and a molecular weight of 422.98 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride
• PubChem CID: 71718217
• Molecular Formula: C22H32ClFN4O
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.22
• IUPAC Name: 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride
• SMILES: Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl
• InChI: InChI=1S/C22H31FN4O.ClH/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17;/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27);1H/t16-,18-,21+;/m1./s1
• InChIKey: XUZIZYABVIGQTE-OTAQOGQISA-N
• XLogP: 2.90
• TPSA: 72.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	2.90
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-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride?

The IUPAC name of 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride (CID 71718217) is 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride.

What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride?

The canonical SMILES for 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl.

What is the InChIKey of 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride?

The InChIKey is XUZIZYABVIGQTE-OTAQOGQISA-N. The full InChI is InChI=1S/C22H31FN4O.ClH/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17;/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27);1H/t16-,18-,21+;/m1./s1.

What are the key properties of 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride?

6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 2.90, 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-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride is sourced from PubChem (CID 71718217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).