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

C28H23F3N6O2 — CID 118413962

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

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413962) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413962
• Molecular Formula: C28H23F3N6O2
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C28H23F3N6O2/c1-15-24(18-4-7-22-23(12-18)39-28(30,31)38-22)36-25(34-15)17-8-10-37(11-9-17)27-20-13-21(35-26(20)32-14-33-27)16-2-5-19(29)6-3-16/h2-7,12-14,17H,8-11H2,1H3,(H,34,36)(H,32,33,35)
• InChIKey: MCYZFFMGAANHFE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413962) is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

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

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

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

The InChIKey is MCYZFFMGAANHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-15-24(18-4-7-22-23(12-18)39-28(30,31)38-22)36-25(34-15)17-8-10-37(11-9-17)27-20-13-21(35-26(20)32-14-33-27)16-2-5-19(29)6-3-16/h2-7,12-14,17H,8-11H2,1H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 532.53 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).