6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H27ClFN3O2 — CID 57345908

IUPAC6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1
InChIKeyAXHBVFDWXKWFTE-QRWLVFNGSA-N
MW407.92 g/mol
LogP3.77
Rot. Bonds9

About 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 57345908) has the molecular formula C21H27ClFN3O2 and a molecular weight of 407.92 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID57345908
Molecular FormulaC21H27ClFN3O2
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC Name6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1
InChIKeyAXHBVFDWXKWFTE-QRWLVFNGSA-N
XLogP3.77
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 57345908) is 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is AXHBVFDWXKWFTE-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 407.92 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 57345908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).