2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide

C25H22FN5O3 — CID 46004063

About 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide

2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46004063) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46004063
• Molecular Formula: C25H22FN5O3
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.17
• IUPAC Name: 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cccc(Cn2c(=O)c(C(=O)NCCc3ccccn3)nn(-c3ccc(F)cc3)c2=O)c1
• InChI: InChI=1S/C25H22FN5O3/c1-17-5-4-6-18(15-17)16-30-24(33)22(23(32)28-14-12-20-7-2-3-13-27-20)29-31(25(30)34)21-10-8-19(26)9-11-21/h2-11,13,15H,12,14,16H2,1H3,(H,28,32)
• InChIKey: MBUBQLIIPAMQOJ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide (CID 46004063) is 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)NCCc3ccccn3)nn(-c3ccc(F)cc3)c2=O)c1.

What is the InChIKey of 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is MBUBQLIIPAMQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-17-5-4-6-18(15-17)16-30-24(33)22(23(32)28-14-12-20-7-2-3-13-27-20)29-31(25(30)34)21-10-8-19(26)9-11-21/h2-11,13,15H,12,14,16H2,1H3,(H,28,32).

What are the key properties of 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide?

2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).