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

C21H29ClF3N5 — CID 44570846

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C21H28F3N5.ClH/c1-14-7-18(29-20(25)8-14)10-16-12-27-13-19(16)28-6-5-26-11-15-3-2-4-17(9-15)21(22,23)24;/h2-4,7-9,16,19,26-28H,5-6,10-13H2,1H3,(H2,25,29);1H/t16-,19+;/m0./s1
InChIKeyYKUGHTTVCFYQDE-ZKKBRJJYSA-N
MW443.95 g/mol
LogP2.92
Rot. Bonds8

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570846) has the molecular formula C21H29ClF3N5 and a molecular weight of 443.95 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID44570846
Molecular FormulaC21H29ClF3N5
Molecular Weight443.95 g/mol
Exact Mass443.21
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C21H28F3N5.ClH/c1-14-7-18(29-20(25)8-14)10-16-12-27-13-19(16)28-6-5-26-11-15-3-2-4-17(9-15)21(22,23)24;/h2-4,7-9,16,19,26-28H,5-6,10-13H2,1H3,(H2,25,29);1H/t16-,19+;/m0./s1
InChIKeyYKUGHTTVCFYQDE-ZKKBRJJYSA-N
XLogP2.92
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 52.92
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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Related Compounds

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4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
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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-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 44570846) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is YKUGHTTVCFYQDE-ZKKBRJJYSA-N. The full InChI is InChI=1S/C21H28F3N5.ClH/c1-14-7-18(29-20(25)8-14)10-16-12-27-13-19(16)28-6-5-26-11-15-3-2-4-17(9-15)21(22,23)24;/h2-4,7-9,16,19,26-28H,5-6,10-13H2,1H3,(H2,25,29);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-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 443.95 g/mol, XLogP of 2.92, 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-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44570846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).