1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

C24H23F2N5O3 — CID 59362387

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C24H23F2N5O3/c1-34-21-10-13-29-24(30-21)28-12-5-3-2-4-11-27-22(32)18-7-6-14-31(23(18)33)16-17-8-9-19(25)20(26)15-17/h6-10,13-15H,4-5,11-12,16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIPLMXZNRGGNSIV-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.60
Rot. Bonds9

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

1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362387) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID59362387
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C24H23F2N5O3/c1-34-21-10-13-29-24(30-21)28-12-5-3-2-4-11-27-22(32)18-7-6-14-31(23(18)33)16-17-8-9-19(25)20(26)15-17/h6-10,13-15H,4-5,11-12,16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIPLMXZNRGGNSIV-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 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (CID 59362387) is 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCC#CCCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is IPLMXZNRGGNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-34-21-10-13-29-24(30-21)28-12-5-3-2-4-11-27-22(32)18-7-6-14-31(23(18)33)16-17-8-9-19(25)20(26)15-17/h6-10,13-15H,4-5,11-12,16H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)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 1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).