N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride

C20H32Cl4FN5 — CID 24990308

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H28FN5.4ClH/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15;;;;/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26);4*1H/t16-,19+;;;;/m0..../s1
InChIKeyLRTXPMCOEYPLAB-QVCMYBPZSA-N
MW503.32 g/mol
LogP3.31
Rot. Bonds8

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride (PubChem CID 24990308) has the molecular formula C20H32Cl4FN5 and a molecular weight of 503.32 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride
PubChem CID24990308
Molecular FormulaC20H32Cl4FN5
Molecular Weight503.32 g/mol
Exact Mass501.14
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H28FN5.4ClH/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15;;;;/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26);4*1H/t16-,19+;;;;/m0..../s1
InChIKeyLRTXPMCOEYPLAB-QVCMYBPZSA-N
XLogP3.31
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 53.31
H-Bond Donors ≤ 54
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 N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride (CID 24990308) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride?
The InChIKey is LRTXPMCOEYPLAB-QVCMYBPZSA-N. The full InChI is InChI=1S/C20H28FN5.4ClH/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15;;;;/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26);4*1H/t16-,19+;;;;/m0..../s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride has a molecular weight of 503.32 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride is sourced from PubChem (CID 24990308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).