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

C27H27F3N8O — CID 118414046

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

6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414046) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414046
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1nn(C)cc1-c1cc2c(N3CCC(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C)[nH]4)CC3)ncnc2[nH]1
• InChI: InChI=1S/C27H27F3N8O/c1-15-21(13-37(3)36-15)22-12-20-25(34-22)31-14-32-26(20)38-10-8-18(9-11-38)24-33-16(2)23(35-24)17-4-6-19(7-5-17)39-27(28,29)30/h4-7,12-14,18H,8-11H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: KDYZVRFKXNGHMG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118414046) is 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1nn(C)cc1-c1cc2c(N3CCC(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C)[nH]4)CC3)ncnc2[nH]1.

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

The InChIKey is KDYZVRFKXNGHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-15-21(13-37(3)36-15)22-12-20-25(34-22)31-14-32-26(20)38-10-8-18(9-11-38)24-33-16(2)23(35-24)17-4-6-19(7-5-17)39-27(28,29)30/h4-7,12-14,18H,8-11H2,1-3H3,(H,33,35)(H,31,32,34).

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

6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 536.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-dimethylpyrazol-4-yl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).