3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

C28H31ClFN5O2S — CID 21025208

About 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 21025208) has the molecular formula C28H31ClFN5O2S and a molecular weight of 556.11 g/mol. Its IUPAC name is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
• PubChem CID: 21025208
• Molecular Formula: C28H31ClFN5O2S
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
• SMILES: CS(=O)(=O)N1CCC(CN(c2nc3cc(Cl)c(F)cc3[nH]2)C2CCC3(c4cccc(C#N)c4)CC3C2)CC1
• InChI: InChI=1S/C28H31ClFN5O2S/c1-38(36,37)34-9-6-18(7-10-34)17-35(27-32-25-13-23(29)24(30)14-26(25)33-27)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,33)
• InChIKey: TWFUCQZIGXSGMC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 21025208) is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

What is the SMILES notation for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The canonical SMILES for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is CS(=O)(=O)N1CCC(CN(c2nc3cc(Cl)c(F)cc3[nH]2)C2CCC3(c4cccc(C#N)c4)CC3C2)CC1.

What is the InChIKey of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

The InChIKey is TWFUCQZIGXSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2S/c1-38(36,37)34-9-6-18(7-10-34)17-35(27-32-25-13-23(29)24(30)14-26(25)33-27)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,33).

What are the key properties of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?

3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 556.11 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 21025208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).