2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

C23H18F3N7O2 — CID 33364847

About 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (PubChem CID 33364847) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
• PubChem CID: 33364847
• Molecular Formula: C23H18F3N7O2
• Molecular Weight: 481.44 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
• SMILES: Cn1ncc2c(=O)n(CC(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)cnc21
• InChI: InChI=1S/C23H18F3N7O2/c1-32-20-15(10-28-32)21(35)33(12-27-20)11-18(34)31-19(13-5-3-2-4-6-13)14-7-8-16-17(9-14)30-22(29-16)23(24,25)26/h2-10,12,19H,11H2,1H3,(H,29,30)(H,31,34)/t19-/m0/s1
• InChIKey: KDANFNUWYPAJMA-IBGZPJMESA-N
• XLogP: 2.93
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?

The IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (CID 33364847) is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.

What is the SMILES notation for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?

The canonical SMILES for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is Cn1ncc2c(=O)n(CC(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)cnc21.

What is the InChIKey of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?

The InChIKey is KDANFNUWYPAJMA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-32-20-15(10-28-32)21(35)33(12-27-20)11-18(34)31-19(13-5-3-2-4-6-13)14-7-8-16-17(9-14)30-22(29-16)23(24,25)26/h2-10,12,19H,11H2,1H3,(H,29,30)(H,31,34)/t19-/m0/s1.

What are the key properties of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide has a molecular weight of 481.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is sourced from PubChem (CID 33364847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).