N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide

C22H19FN6O4 — CID 68703930

IUPACN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(-n3cccn3)cc2)c1=O
InChIInChI=1S/C22H19FN6O4/c1-14(30)25-19-12-17(8-9-18(19)23)29-22(32)27(21(31)20(26-29)33-2)13-15-4-6-16(7-5-15)28-11-3-10-24-28/h3-12H,13H2,1-2H3,(H,25,30)
InChIKeyNADBUSWZJBPHEG-UHFFFAOYSA-N
MW450.43 g/mol
LogP1.73
Rot. Bonds6

About N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide

N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 68703930) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID68703930
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(-n3cccn3)cc2)c1=O
InChIInChI=1S/C22H19FN6O4/c1-14(30)25-19-12-17(8-9-18(19)23)29-22(32)27(21(31)20(26-29)33-2)13-15-4-6-16(7-5-15)28-11-3-10-24-28/h3-12H,13H2,1-2H3,(H,25,30)
InChIKeyNADBUSWZJBPHEG-UHFFFAOYSA-N
XLogP1.73
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide (CID 68703930) is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide is COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(-n3cccn3)cc2)c1=O.
What is the InChIKey of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is NADBUSWZJBPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-14(30)25-19-12-17(8-9-18(19)23)29-22(32)27(21(31)20(26-29)33-2)13-15-4-6-16(7-5-15)28-11-3-10-24-28/h3-12H,13H2,1-2H3,(H,25,30).
What are the key properties of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 450.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68703930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).