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

C21H28FN5O — CID 44592994

IUPACN-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
SMILESCc1cc(N)nc(CC2CNCC2NC(=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)
InChIKeyATHLQWRHZJQYBB-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.19
Rot. Bonds8

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

N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide (PubChem CID 44592994) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
PubChem CID44592994
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC NameN-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide
SMILESCc1cc(N)nc(CC2CNCC2NC(=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)
InChIKeyATHLQWRHZJQYBB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The IUPAC name of N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide (CID 44592994) is N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide.
What is the SMILES notation for N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The canonical SMILES for N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide is Cc1cc(N)nc(CC2CNCC2NC(=O)CNCCc2cccc(F)c2)c1.
What is the InChIKey of N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
The InChIKey is ATHLQWRHZJQYBB-UHFFFAOYSA-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).
What are the key properties of N-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide?
N-[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-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-[2-(3-fluorophenyl)ethylamino]acetamide is sourced from PubChem (CID 44592994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).