2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C43H56FN7O4 — CID 178135569

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 178135569) has the molecular formula C43H56FN7O4 and a molecular weight of 753.96 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 178135569
• Molecular Formula: C43H56FN7O4
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.44
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: CCC(C)(COC(C)(CC)CC(C)C)NC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C43H56FN7O4/c1-7-42(5,29-55-43(6,8-2)24-30(3)4)48-41(52)32-14-15-36-37(23-32)51(26-34-16-21-53-34)39(46-36)27-49-17-19-50(20-18-49)38-10-9-11-40(47-38)54-28-33-13-12-31(25-45)22-35(33)44/h9-15,22-23,30,34H,7-8,16-21,24,26-29H2,1-6H3,(H,48,52)/t34-,42?,43?/m0/s1
• InChIKey: DEXVDZSATFLNIJ-MUJBIDMMSA-N
• XLogP: 7.26
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 178135569) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is CCC(C)(COC(C)(CC)CC(C)C)NC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is DEXVDZSATFLNIJ-MUJBIDMMSA-N. The full InChI is InChI=1S/C43H56FN7O4/c1-7-42(5,29-55-43(6,8-2)24-30(3)4)48-41(52)32-14-15-36-37(23-32)51(26-34-16-21-53-34)39(46-36)27-49-17-19-50(20-18-49)38-10-9-11-40(47-38)54-28-33-13-12-31(25-45)22-35(33)44/h9-15,22-23,30,34H,7-8,16-21,24,26-29H2,1-6H3,(H,48,52)/t34-,42?,43?/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 753.96 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-N-[1-(3,5-dimethylhexan-3-yloxy)-2-methylbutan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).