2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C26H20F7N5O4 — CID 118393489

About 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118393489) has the molecular formula C26H20F7N5O4 and a molecular weight of 599.46 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118393489
• Molecular Formula: C26H20F7N5O4
• Molecular Weight: 599.46 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H19F4N5O2.C2HF3O2/c1-13-29-11-21(22(30-13)15-6-4-3-5-14(15)12-34)31-23(35)17-9-16(20-7-8-33(2)32-20)18(10-19(17)25)24(26,27)28;3-2(4,5)1(6)7/h3-11,34H,12H2,1-2H3,(H,31,35);(H,6,7)
• InChIKey: CHFSJBREIFEMRU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 130.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 118393489) is 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CHFSJBREIFEMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2.C2HF3O2/c1-13-29-11-21(22(30-13)15-6-4-3-5-14(15)12-34)31-23(35)17-9-16(20-7-8-33(2)32-20)18(10-19(17)25)24(26,27)28;3-2(4,5)1(6)7/h3-11,34H,12H2,1-2H3,(H,31,35);(H,6,7).

What are the key properties of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118393489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).