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

C20H29ClFN5 — CID 44570845

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C20H28FN5.ClH/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);1H/t16-,19+;/m0./s1
InChIKeyMOZLHRKCAWGVML-ZKKBRJJYSA-N
MW393.94 g/mol
LogP2.04
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;hydrochloride

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570845) has the molecular formula C20H29ClFN5 and a molecular weight of 393.94 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;hydrochloride.

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;hydrochloride
PubChem CID44570845
Molecular FormulaC20H29ClFN5
Molecular Weight393.94 g/mol
Exact Mass393.21
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C20H28FN5.ClH/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);1H/t16-,19+;/m0./s1
InChIKeyMOZLHRKCAWGVML-ZKKBRJJYSA-N
XLogP2.04
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 52.04
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;hydrochloride?
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;hydrochloride (CID 44570845) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.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;hydrochloride?
The InChIKey is MOZLHRKCAWGVML-ZKKBRJJYSA-N. The full InChI is InChI=1S/C20H28FN5.ClH/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);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;hydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 2.04, 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;hydrochloride is sourced from PubChem (CID 44570845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).