6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

C20H27FN4O — CID 46907789

IUPAC6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
InChIInChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
InChIKeyLRTPFJLYXDIXQR-APWZRJJASA-N
MW358.46 g/mol
LogP1.78
Rot. Bonds9

About 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 46907789) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID46907789
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
InChIInChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
InChIKeyLRTPFJLYXDIXQR-APWZRJJASA-N
XLogP1.78
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.78
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-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 46907789) is 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine is Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is LRTPFJLYXDIXQR-APWZRJJASA-N. The full InChI is InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 358.46 g/mol, XLogP of 1.78, 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-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 46907789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).