5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide

C23H25BrFN5O3 — CID 123331125

IUPAC5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cc(Br)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C23H25BrFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyBDGUZZCYFSZBJB-UHFFFAOYSA-N
MW518.39 g/mol
LogP3.61
Rot. Bonds11

About 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide

5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide (PubChem CID 123331125) has the molecular formula C23H25BrFN5O3 and a molecular weight of 518.39 g/mol. Its IUPAC name is 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
PubChem CID123331125
Molecular FormulaC23H25BrFN5O3
Molecular Weight518.39 g/mol
Exact Mass517.11
IUPAC Name5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cc(Br)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C23H25BrFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyBDGUZZCYFSZBJB-UHFFFAOYSA-N
XLogP3.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide (CID 123331125) is 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCCCCNC(=O)c2cc(Br)cn(Cc3cccc(F)c3)c2=O)n1.
What is the InChIKey of 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The InChIKey is BDGUZZCYFSZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide has a molecular weight of 518.39 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 123331125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).