3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

C29H34F2N6 — CID 11272081

About 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 11272081) has the molecular formula C29H34F2N6 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
• PubChem CID: 11272081
• Molecular Formula: C29H34F2N6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
• SMILES: CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
• InChI: InChI=1S/C29H34F2N6/c1-35-10-12-36(13-11-35)8-3-9-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-32/h2,4-5,14,16-17,22-23H,3,6-13,15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1
• InChIKey: WMQCKWJLBLXVCD-QFWOEDSFSA-N
• XLogP: 4.67
• TPSA: 62.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The IUPAC name of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 11272081) is 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

What is the SMILES notation for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The canonical SMILES for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1.

What is the InChIKey of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The InChIKey is WMQCKWJLBLXVCD-QFWOEDSFSA-N. The full InChI is InChI=1S/C29H34F2N6/c1-35-10-12-36(13-11-35)8-3-9-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-32/h2,4-5,14,16-17,22-23H,3,6-13,15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1.

What are the key properties of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 504.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 11272081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).