1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H29F3N8O — CID 129261527

About 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261527) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261527
• Molecular Formula: C26H29F3N8O
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: Cc1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n(C)n1
• InChI: InChI=1S/C26H29F3N8O/c1-16-12-22(35(3)34-16)19-4-5-20-21(13-19)32-25(31-20)33-23-14-18(6-7-30-23)17(2)36-8-10-37(11-9-36)24(38)15-26(27,28)29/h4-7,12-14,17H,8-11,15H2,1-3H3,(H2,30,31,32,33)
• InChIKey: RXVPTRMSIDASEQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261527) is 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n(C)n1.

What is the InChIKey of 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is RXVPTRMSIDASEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-16-12-22(35(3)34-16)19-4-5-20-21(13-19)32-25(31-20)33-23-14-18(6-7-30-23)17(2)36-8-10-37(11-9-36)24(38)15-26(27,28)29/h4-7,12-14,17H,8-11,15H2,1-3H3,(H2,30,31,32,33).

What are the key properties of 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 526.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).