6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C30H24F4N6O2S — CID 44525271

About 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 44525271) has the molecular formula C30H24F4N6O2S and a molecular weight of 608.62 g/mol. Its IUPAC name is 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 44525271
• Molecular Formula: C30H24F4N6O2S
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.16
• IUPAC Name: 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)s4)cc3)CC2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H23FN6S.C2HF3O2/c29-22-6-7-23-24(15-22)33-28(32-23)26-9-8-25(36-26)21-4-1-19(2-5-21)18-34-11-13-35(14-12-34)27-10-3-20(16-30)17-31-27;3-2(4,5)1(6)7/h1-10,15,17H,11-14,18H2,(H,32,33);(H,6,7)
• InChIKey: NWMUHELKUAJQLP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 109.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 44525271) is 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)s4)cc3)CC2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is NWMUHELKUAJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6S.C2HF3O2/c29-22-6-7-23-24(15-22)33-28(32-23)26-9-8-25(36-26)21-4-1-19(2-5-21)18-34-11-13-35(14-12-34)27-10-3-20(16-30)17-31-27;3-2(4,5)1(6)7/h1-10,15,17H,11-14,18H2,(H,32,33);(H,6,7).

What are the key properties of 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 608.62 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).