4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

C29H23F2N7O2 — CID 118413968

About 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413968) has the molecular formula C29H23F2N7O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413968
• Molecular Formula: C29H23F2N7O2
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.19
• IUPAC Name: 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H23F2N7O2/c1-16-25(20-6-7-23-24(12-20)40-29(30,31)39-23)37-26(35-16)19-8-10-38(11-9-19)28-21-13-22(36-27(21)33-15-34-28)18-4-2-17(14-32)3-5-18/h2-7,12-13,15,19H,8-11H2,1H3,(H,35,37)(H,33,34,36)
• InChIKey: JIIKQGGKVGNVHI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The IUPAC name of 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413968) is 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The InChIKey is JIIKQGGKVGNVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-16-25(20-6-7-23-24(12-20)40-29(30,31)39-23)37-26(35-16)19-8-10-38(11-9-19)28-21-13-22(36-27(21)33-15-34-28)18-4-2-17(14-32)3-5-18/h2-7,12-13,15,19H,8-11H2,1H3,(H,35,37)(H,33,34,36).

What are the key properties of 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 539.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).