5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

C24H23F2N5O3 — CID 134185439

IUPAC5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cc(F)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C24H23F2N5O3/c1-34-21-9-12-29-24(30-21)28-11-5-3-2-4-10-27-22(32)20-14-19(26)16-31(23(20)33)15-17-7-6-8-18(25)13-17/h6-9,12-14,16H,4-5,10-11,15H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyPPYPPHPKDDTXAS-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.60
Rot. Bonds9

About 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 134185439) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID134185439
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cc(F)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C24H23F2N5O3/c1-34-21-9-12-29-24(30-21)28-11-5-3-2-4-10-27-22(32)20-14-19(26)16-31(23(20)33)15-17-7-6-8-18(25)13-17/h6-9,12-14,16H,4-5,10-11,15H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyPPYPPHPKDDTXAS-UHFFFAOYSA-N
XLogP2.60
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (CID 134185439) is 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCC#CCCNC(=O)c2cc(F)cn(Cc3cccc(F)c3)c2=O)n1.
What is the InChIKey of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is PPYPPHPKDDTXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-34-21-9-12-29-24(30-21)28-11-5-3-2-4-10-27-22(32)20-14-19(26)16-31(23(20)33)15-17-7-6-8-18(25)13-17/h6-9,12-14,16H,4-5,10-11,15H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 134185439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).