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

C24H25F3N8O — CID 129246130

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

3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129246130) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129246130
• Molecular Formula: C24H25F3N8O
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.21
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
• InChI: InChI=1S/C24H25F3N8O/c1-33-15-18(13-29-33)17-2-3-19-20(11-17)31-23(30-19)32-21-10-16(4-5-28-21)14-34-6-8-35(9-7-34)22(36)12-24(25,26)27/h2-5,10-11,13,15H,6-9,12,14H2,1H3,(H2,28,30,31,32)
• InChIKey: RDFHITQJRDVSMP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.70
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-[[2-[[6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129246130) is 3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1.

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

The InChIKey is RDFHITQJRDVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-33-15-18(13-29-33)17-2-3-19-20(11-17)31-23(30-19)32-21-10-16(4-5-28-21)14-34-6-8-35(9-7-34)22(36)12-24(25,26)27/h2-5,10-11,13,15H,6-9,12,14H2,1H3,(H2,28,30,31,32).

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

3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 498.51 g/mol, XLogP of 3.70, 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-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129246130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).