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

C₂₇H₂₉F₃N₈O — CID 147738001

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

1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 147738001) has the molecular formula C₂₇H₂₉F₃N₈O and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 147738001
• Molecular Formula: C₂₇H₂₉F₃N₈O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CN(C)c1nccnc1-c1ccc2nc(Cc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C27H29F3N8O/c1-36(2)26-25(32-7-8-33-26)19-3-4-21-22(14-19)35-23(34-21)15-20-13-18(5-6-31-20)17-37-9-11-38(12-10-37)24(39)16-27(28,29)30/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,34,35)
• InChIKey: GZTDWDFVFMSBHY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 147738001) is 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

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

The canonical SMILES for 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CN(C)c1nccnc1-c1ccc2nc(Cc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.

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

The InChIKey is GZTDWDFVFMSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-36(2)26-25(32-7-8-33-26)19-3-4-21-22(14-19)35-23(34-21)15-20-13-18(5-6-31-20)17-37-9-11-38(12-10-37)24(39)16-27(28,29)30/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,34,35).

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

1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 538.58 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 147738001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147738001 — identifiers, structure, computed properties (public domain)

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