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

C21H31ClFN5 — CID 44570691

IUPACN'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)cc(N)n1.Cl
InChIInChI=1S/C21H30FN5.ClH/c1-15-9-17(12-21(23)27-15)10-18-13-25-14-20(18)26-8-7-24-6-5-16-3-2-4-19(22)11-16;/h2-4,9,11-12,18,20,24-26H,5-8,10,13-14H2,1H3,(H2,23,27);1H/t18-,20+;/m0./s1
InChIKeyFKYCIGLDNNHNNP-VKLKMBQZSA-N
MW407.97 g/mol
LogP2.09
Rot. Bonds9

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

N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570691) has the molecular formula C21H31ClFN5 and a molecular weight of 407.97 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride
PubChem CID44570691
Molecular FormulaC21H31ClFN5
Molecular Weight407.97 g/mol
Exact Mass407.23
IUPAC NameN'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)cc(N)n1.Cl
InChIInChI=1S/C21H30FN5.ClH/c1-15-9-17(12-21(23)27-15)10-18-13-25-14-20(18)26-8-7-24-6-5-16-3-2-4-19(22)11-16;/h2-4,9,11-12,18,20,24-26H,5-8,10,13-14H2,1H3,(H2,23,27);1H/t18-,20+;/m0./s1
InChIKeyFKYCIGLDNNHNNP-VKLKMBQZSA-N
XLogP2.09
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 52.09
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-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride (CID 44570691) is N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride is Cc1cc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)cc(N)n1.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is FKYCIGLDNNHNNP-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H30FN5.ClH/c1-15-9-17(12-21(23)27-15)10-18-13-25-14-20(18)26-8-7-24-6-5-16-3-2-4-19(22)11-16;/h2-4,9,11-12,18,20,24-26H,5-8,10,13-14H2,1H3,(H2,23,27);1H/t18-,20+;/m0./s1.
What are the key properties of N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride?
N'-[(3S,4S)-4-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-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-[(2-amino-6-methyl-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44570691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).