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

C21H31ClFN5 — CID 44570883

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570883) has the molecular formula C21H31ClFN5 and a molecular weight of 407.97 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 44570883
• Molecular Formula: C21H31ClFN5
• Molecular Weight: 407.97 g/mol
• Exact Mass: 407.23
• IUPAC Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride
• SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccc(F)cc2)c1.Cl
• InChI: InChI=1S/C21H30FN5.ClH/c1-15-10-19(27-21(23)11-15)12-17-13-25-14-20(17)26-9-8-24-7-6-16-2-4-18(22)5-3-16;/h2-5,10-11,17,20,24-26H,6-9,12-14H2,1H3,(H2,23,27);1H/t17-,20+;/m0./s1
• InChIKey: SXTHVUMOAIVJKU-YFUYRHFLSA-N
• XLogP: 2.09
• TPSA: 75.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.97
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride (CID 44570883) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]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-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccc(F)cc2)c1.Cl.

What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?

The InChIKey is SXTHVUMOAIVJKU-YFUYRHFLSA-N. The full InChI is InChI=1S/C21H30FN5.ClH/c1-15-10-19(27-21(23)11-15)12-17-13-25-14-20(17)26-9-8-24-7-6-16-2-4-18(22)5-3-16;/h2-5,10-11,17,20,24-26H,6-9,12-14H2,1H3,(H2,23,27);1H/t17-,20+;/m0./s1.

What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 2.09, 9 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-[2-(4-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44570883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).