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

C26H23F5N8O — CID 118413826

About 6-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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 118413826) has the molecular formula C26H23F5N8O and a molecular weight of 558.52 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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: 118413826
• Molecular Formula: C26H23F5N8O
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.19
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H23F5N8O/c1-14-21(15-2-4-18(5-3-15)40-26(29,30)31)37-22(35-14)16-6-8-38(9-7-16)24-19-10-20(36-23(19)32-13-33-24)17-11-34-39(12-17)25(27)28/h2-5,10-13,16,25H,6-9H2,1H3,(H,35,37)(H,32,33,36)
• InChIKey: GVMJDCSLFVIXJV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 100.54 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	558.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413826) is 6-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-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 GVMJDCSLFVIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N8O/c1-14-21(15-2-4-18(5-3-15)40-26(29,30)31)37-22(35-14)16-6-8-38(9-7-16)24-19-10-20(36-23(19)32-13-33-24)17-11-34-39(12-17)25(27)28/h2-5,10-13,16,25H,6-9H2,1H3,(H,35,37)(H,32,33,36).

What are the key properties of 6-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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 558.52 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-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 118413826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).