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

C25H27F3N8O — CID 129245382

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129245382) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245382
• Molecular Formula: C25H27F3N8O
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4ccnn4C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C25H27F3N8O/c1-16(35-9-11-36(12-10-35)23(37)15-25(26,27)28)17-5-7-29-22(14-17)33-24-31-19-4-3-18(13-20(19)32-24)21-6-8-30-34(21)2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,29,31,32,33)
• InChIKey: GVRMKFCNVRFEEZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129245382) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(c1ccnc(Nc2nc3ccc(-c4ccnn4C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is GVRMKFCNVRFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-16(35-9-11-36(12-10-35)23(37)15-25(26,27)28)17-5-7-29-22(14-17)33-24-31-19-4-3-18(13-20(19)32-24)21-6-8-30-34(21)2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,29,31,32,33).

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 512.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).