3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

C28H32ClFN6 — CID 11329623

About 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 11329623) has the molecular formula C28H32ClFN6 and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
• PubChem CID: 11329623
• Molecular Formula: C28H32ClFN6
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
• SMILES: CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
• InChI: InChI=1S/C28H32ClFN6/c1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31/h2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1
• InChIKey: CPWRJNODDKYTOS-RSYZWFLXSA-N
• XLogP: 4.79
• TPSA: 62.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The IUPAC name of 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (CID 11329623) is 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.

What is the SMILES notation for 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The canonical SMILES for 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1.

What is the InChIKey of 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

The InChIKey is CPWRJNODDKYTOS-RSYZWFLXSA-N. The full InChI is InChI=1S/C28H32ClFN6/c1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31/h2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1.

What are the key properties of 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?

3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile has a molecular weight of 507.06 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4R,5S)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is sourced from PubChem (CID 11329623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).