6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C22H30FN3O — CID 57345904

IUPAC6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2cccc(F)c2)c1
InChIInChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m1/s1
InChIKeyAQTALODLFZOZJL-NQIIRXRSSA-N
MW371.50 g/mol
LogP3.67
Rot. Bonds9

About 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 57345904) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID57345904
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2cccc(F)c2)c1
InChIInChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m1/s1
InChIKeyAQTALODLFZOZJL-NQIIRXRSSA-N
XLogP3.67
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 57345904) is 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2cccc(F)c2)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is AQTALODLFZOZJL-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 371.50 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-[5-(3-fluorophenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 57345904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).