6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H28F2N4O — CID 46191016

IUPAC6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
InChIInChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19?,20+/m1/s1
InChIKeyNOLWAWWUERSXHH-VBHUFULTSA-N
MW390.48 g/mol
LogP2.56
Rot. Bonds9

About 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 46191016) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID46191016
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
InChIInChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19?,20+/m1/s1
InChIKeyNOLWAWWUERSXHH-VBHUFULTSA-N
XLogP2.56
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 46191016) is 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is NOLWAWWUERSXHH-VBHUFULTSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19?,20+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 390.48 g/mol, XLogP of 2.56, 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-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 46191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).