N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide

C21H28FN5O — CID 44592351

IUPACN-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1
InChIInChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
InChIKeyATHLQWRHZJQYBB-QFBILLFUSA-N
MW385.49 g/mol
LogP1.19
Rot. Bonds8

About N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide

N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide (PubChem CID 44592351) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
PubChem CID44592351
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC NameN-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1
InChIInChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
InChIKeyATHLQWRHZJQYBB-QFBILLFUSA-N
XLogP1.19
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.19
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

L-375378
CID 154118
N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
CID 24850786
N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 24764596
N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 24798098
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 45259040
N-{(3s,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 45259041
N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91819608
6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530110
6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530111
6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530112
6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530123
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530124

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The IUPAC name of N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide (CID 44592351) is N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide.
What is the SMILES notation for N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The canonical SMILES for N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1.
What is the InChIKey of N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The InChIKey is ATHLQWRHZJQYBB-QFBILLFUSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
N-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide has a molecular weight of 385.49 g/mol, XLogP of 1.19, 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]-2-[2-(3-fluorophenyl)ethylamino]acetamide is sourced from PubChem (CID 44592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).