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

C25H19F4N9O — CID 118393402

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393402) has the molecular formula C25H19F4N9O and a molecular weight of 537.48 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 118393402
• Molecular Formula: C25H19F4N9O
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4nnnn4C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C25H19F4N9O/c1-37-9-8-19(34-37)15-10-16(18(26)11-17(15)25(27,28)29)24(39)31-20-13-30-21(12-22-33-35-36-38(22)2)32-23(20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,31,39)
• InChIKey: BBKOOEODFKDMRC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393402) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4nnnn4C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

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

The InChIKey is BBKOOEODFKDMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N9O/c1-37-9-8-19(34-37)15-10-16(18(26)11-17(15)25(27,28)29)24(39)31-20-13-30-21(12-22-33-35-36-38(22)2)32-23(20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,31,39).

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 537.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).