1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H27F3N8O — CID 129245517

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

1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245517) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245517
• Molecular Formula: C25H27F3N8O
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
• InChI: InChI=1S/C25H27F3N8O/c1-2-36-16-19(14-30-36)18-3-4-20-21(12-18)32-24(31-20)33-22-11-17(5-6-29-22)15-34-7-9-35(10-8-34)23(37)13-25(26,27)28/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H2,29,31,32,33)
• InChIKey: QTSKVQLIRGIGDV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245517) is 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

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

The canonical SMILES for 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1.

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

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

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

1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 512.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).