2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H20F4N6O2 — CID 118393628

About 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393628) has the molecular formula C25H20F4N6O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118393628
• Molecular Formula: C25H20F4N6O2
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: CNC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
• InChI: InChI=1S/C25H20F4N6O2/c1-30-22(36)12-21-31-13-20(23(33-21)14-6-4-3-5-7-14)32-24(37)16-10-15(19-8-9-35(2)34-19)17(11-18(16)26)25(27,28)29/h3-11,13H,12H2,1-2H3,(H,30,36)(H,32,37)
• InChIKey: CMGRIVXJLCDPGM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393628) is 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CNC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.

What is the InChIKey of 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is CMGRIVXJLCDPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O2/c1-30-22(36)12-21-31-13-20(23(33-21)14-6-4-3-5-7-14)32-24(37)16-10-15(19-8-9-35(2)34-19)17(11-18(16)26)25(27,28)29/h3-11,13H,12H2,1-2H3,(H,30,36)(H,32,37).

What are the key properties of 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 512.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[2-(methylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).