3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C25H25F3N8O — CID 129245436

About 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245436) has the molecular formula C25H25F3N8O and a molecular weight of 510.52 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-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-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245436
• Molecular Formula: C25H25F3N8O
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1cncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C25H25F3N8O/c1-16-13-29-15-31-23(16)18-2-3-19-20(11-18)33-24(32-19)34-21-10-17(4-5-30-21)14-35-6-8-36(9-7-35)22(37)12-25(26,27)28/h2-5,10-11,13,15H,6-9,12,14H2,1H3,(H2,30,32,33,34)
• InChIKey: GFUWOWBKEUMVOE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 102.93 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	510.52
LogP ≤ 5	4.06
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-(5-methylpyrimidin-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-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245436) is 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-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-(5-methylpyrimidin-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-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is Cc1cncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is GFUWOWBKEUMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O/c1-16-13-29-15-31-23(16)18-2-3-19-20(11-18)33-24(32-19)34-21-10-17(4-5-30-21)14-35-6-8-36(9-7-35)22(37)12-25(26,27)28/h2-5,10-11,13,15H,6-9,12,14H2,1H3,(H2,30,32,33,34).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 510.52 g/mol, XLogP of 4.06, 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-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).