6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C28H26F3N7O2 — CID 118413815

About 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413815) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413815
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)(F)F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C28H26F3N7O2/c1-16-24(19-4-3-5-20(12-19)40-28(29,30)31)37-25(35-16)17-7-10-38(11-8-17)27-21-14-22(36-26(21)33-15-34-27)18-6-9-32-23(13-18)39-2/h3-6,9,12-15,17H,7-8,10-11H2,1-2H3,(H,35,37)(H,33,34,36)
• InChIKey: FBGQZBXNERCNNQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413815) is 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)(F)F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1.

What is the InChIKey of 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is FBGQZBXNERCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-16-24(19-4-3-5-20(12-19)40-28(29,30)31)37-25(35-16)17-7-10-38(11-8-17)27-21-14-22(36-26(21)33-15-34-27)18-6-9-32-23(13-18)39-2/h3-6,9,12-15,17H,7-8,10-11H2,1-2H3,(H,35,37)(H,33,34,36).

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

6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 549.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).