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

C28H24F4N6O — CID 118413926

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

6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413926) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413926
• Molecular Formula: C28H24F4N6O
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.19
• IUPAC Name: 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1
• InChI: InChI=1S/C28H24F4N6O/c1-39-20-8-4-17(5-9-20)23-24(28(30,31)32)37-25(36-23)18-10-12-38(13-11-18)27-21-14-22(35-26(21)33-15-34-27)16-2-6-19(29)7-3-16/h2-9,14-15,18H,10-13H2,1H3,(H,36,37)(H,33,34,35)
• InChIKey: NAMKEENMFWALLW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413926) is 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1.

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

The InChIKey is NAMKEENMFWALLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-39-20-8-4-17(5-9-20)23-24(28(30,31)32)37-25(36-23)18-10-12-38(13-11-18)27-21-14-22(35-26(21)33-15-34-27)16-2-6-19(29)7-3-16/h2-9,14-15,18H,10-13H2,1H3,(H,36,37)(H,33,34,35).

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

6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 536.53 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).