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

C27H26F4N8O — CID 118413899

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

4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413899) has the molecular formula C27H26F4N8O and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413899
• Molecular Formula: C27H26F4N8O
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C27H26F4N8O/c1-15-21(16-3-5-18(6-4-16)40-26(30)31)37-24(35-15)27(2)7-9-38(10-8-27)23-19-11-20(36-22(19)32-14-33-23)17-12-34-39(13-17)25(28)29/h3-6,11-14,25-26H,7-10H2,1-2H3,(H,35,37)(H,32,33,36)
• InChIKey: DFDDIFBINWHJKJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413899) is 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is DFDDIFBINWHJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O/c1-15-21(16-3-5-18(6-4-16)40-26(30)31)37-24(35-15)27(2)7-9-38(10-8-27)23-19-11-20(36-22(19)32-14-33-23)17-12-34-39(13-17)25(28)29/h3-6,11-14,25-26H,7-10H2,1-2H3,(H,35,37)(H,32,33,36).

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

4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 554.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).