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

C27H30F3N7O — CID 158157043

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

1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 158157043) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 158157043
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: Cc1cnn(C)c1-c1ccc2nc(Cc3cc(C(C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C27H30F3N7O/c1-17-16-32-35(3)26(17)20-4-5-22-23(13-20)34-24(33-22)14-21-12-19(6-7-31-21)18(2)36-8-10-37(11-9-36)25(38)15-27(28,29)30/h4-7,12-13,16,18H,8-11,14-15H2,1-3H3,(H,33,34)
• InChIKey: FVUWNFLLRFPFIY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 158157043) is 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

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

The canonical SMILES for 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cnn(C)c1-c1ccc2nc(Cc3cc(C(C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.

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

The InChIKey is FVUWNFLLRFPFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-17-16-32-35(3)26(17)20-4-5-22-23(13-20)34-24(33-22)14-21-12-19(6-7-31-21)18(2)36-8-10-37(11-9-36)25(38)15-27(28,29)30/h4-7,12-13,16,18H,8-11,14-15H2,1-3H3,(H,33,34).

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

1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 525.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 158157043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).