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

C26H27F3N8O — CID 129246093

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

3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129246093) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129246093
• Molecular Formula: C26H27F3N8O
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C26H27F3N8O/c1-16-11-21(32-15-31-16)19-3-4-20-22(12-19)34-25(33-20)35-23-13-18(5-6-30-23)17(2)36-7-9-37(10-8-36)24(38)14-26(27,28)29/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H2,30,33,34,35)/t17-/m1/s1
• InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
• XLogP: 4.62
• TPSA: 102.93 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	524.55
LogP ≤ 5	4.62
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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129246093) is 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.

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

The InChIKey is HGCJKDOLUCMPFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-16-11-21(32-15-31-16)19-3-4-20-22(12-19)34-25(33-20)35-23-13-18(5-6-30-23)17(2)36-7-9-37(10-8-36)24(38)14-26(27,28)29/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H2,30,33,34,35)/t17-/m1/s1.

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

3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 524.55 g/mol, XLogP of 4.62, 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-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).