3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C25H25F3N8OS — CID 129245404

About 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245404) has the molecular formula C25H25F3N8OS and a molecular weight of 542.59 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245404
• Molecular Formula: C25H25F3N8OS
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CSc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C25H25F3N8OS/c1-38-22-12-19(30-15-31-22)17-2-3-18-20(11-17)33-24(32-18)34-21-10-16(4-5-29-21)14-35-6-8-36(9-7-35)23(37)13-25(26,27)28/h2-5,10-12,15H,6-9,13-14H2,1H3,(H2,29,32,33,34)
• InChIKey: ZKFIYTZFWPPQSW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245404) is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CSc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is ZKFIYTZFWPPQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8OS/c1-38-22-12-19(30-15-31-22)17-2-3-18-20(11-17)33-24(32-18)34-21-10-16(4-5-29-21)14-35-6-8-36(9-7-35)23(37)13-25(26,27)28/h2-5,10-12,15H,6-9,13-14H2,1H3,(H2,29,32,33,34).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 542.59 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).