6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine

C20H27FN4O — CID 56835761

IUPAC6-[[(3S,4S)-4-[2-[(2-fluorophenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCC1=CC(=NC(=C1)N)C[C@H]2CNC[C@H]2OCCNCC3=CC=CC=C3F
InChIInChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
InChIKeyPMZVISPCVPVOFN-QFBILLFUSA-N
MW358.50 g/mol
LogP1.80
Rot. Bonds8

About 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine

6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine (PubChem CID 56835761) has the molecular formula C20H27FN4O and a molecular weight of 358.50 g/mol. Its IUPAC name is 6-[[(3S,4S)-4-[2-[(2-fluorophenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
PubChem CID56835761
Molecular FormulaC20H27FN4O
Molecular Weight358.50 g/mol
Exact Mass358.22
IUPAC Name6-[[(3S,4S)-4-[2-[(2-fluorophenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCC1=CC(=NC(=C1)N)C[C@H]2CNC[C@H]2OCCNCC3=CC=CC=C3F
InChIInChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
InChIKeyPMZVISPCVPVOFN-QFBILLFUSA-N
XLogP1.80
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity413

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 24764596
N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 24798098
6-{[(3s,4s)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 42636915
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 45259040
N-{(3s,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 45259041
6-{[(3r,4r)-4-(2-{[2,2-Difluoro-2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46191083
6-{[(3r,4r)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46225774
6-{[(3s,4r)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46931225
6-{[(3r,4r)-4-(2-{[2-(3-Chlorophenyl)-2,2-Difluoroethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 53465290
6-{[(3r,4r)-4-(2-{[2-(2-Chlorophenyl)-2,2-Difluoroethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 53470403
2-({[2-({(3s,4s)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}oxy)ethyl]amino}methyl)phenol
CID 56835763
6-{[(3r,4r)-4-(2-{[(1s,2r)-2-(3-Fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 56951853

Frequently Asked Questions

What is the IUPAC name of 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine?
The IUPAC name of 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine (CID 56835761) is 6-[[(3S,4S)-4-[2-[(2-fluorophenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine?
The canonical SMILES for 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine is CC1=CC(=NC(=C1)N)C[C@H]2CNC[C@H]2OCCNCC3=CC=CC=C3F.
What is the InChIKey of 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine?
The InChIKey is PMZVISPCVPVOFN-QFBILLFUSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1.
What are the key properties of 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine?
6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine has a molecular weight of 358.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine is sourced from PubChem (CID 56835761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).