N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C33H37FN6O5 — CID 155288384

About N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 155288384) has the molecular formula C33H37FN6O5 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 155288384
• Molecular Formula: C33H37FN6O5
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CNCC(C)(C)C(N)=O
• InChI: InChI=1S/C33H37FN6O5/c1-18-21(20-14-25(34)24(27(15-20)45-7)16-36-17-33(3,4)31(35)43)10-8-11-22(18)23-12-9-13-26(19(23)2)37-29(41)28-30(42)39(5)32(44)40(6)38-28/h8-15,36H,16-17H2,1-7H3,(H2,35,43)(H,37,41)
• InChIKey: QQDBCLMNVSIAJC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 150.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 155288384) is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CNCC(C)(C)C(N)=O.

What is the InChIKey of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is QQDBCLMNVSIAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5/c1-18-21(20-14-25(34)24(27(15-20)45-7)16-36-17-33(3,4)31(35)43)10-8-11-22(18)23-12-9-13-26(19(23)2)37-29(41)28-30(42)39(5)32(44)40(6)38-28/h8-15,36H,16-17H2,1-7H3,(H2,35,43)(H,37,41).

What are the key properties of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 155288384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).