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

C27H26F4N8 — CID 118413889

About 4-[4-[4-[4-(difluoromethyl)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-(difluoromethyl)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 118413889) has the molecular formula C27H26F4N8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-[4-[4-[4-(difluoromethyl)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-(difluoromethyl)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: 118413889
• Molecular Formula: C27H26F4N8
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.22
• IUPAC Name: 4-[4-[4-[4-(difluoromethyl)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(C(F)F)cc1
• InChI: InChI=1S/C27H26F4N8/c1-15-21(16-3-5-17(6-4-16)22(28)29)37-25(35-15)27(2)7-9-38(10-8-27)24-19-11-20(36-23(19)32-14-33-24)18-12-34-39(13-18)26(30)31/h3-6,11-14,22,26H,7-10H2,1-2H3,(H,35,37)(H,32,33,36)
• InChIKey: CKGCGFGKUJDLRG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(difluoromethyl)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-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413889) is 4-[4-[4-[4-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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(C(F)F)cc1.

What is the InChIKey of 4-[4-[4-[4-(difluoromethyl)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 CKGCGFGKUJDLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8/c1-15-21(16-3-5-17(6-4-16)22(28)29)37-25(35-15)27(2)7-9-38(10-8-27)24-19-11-20(36-23(19)32-14-33-24)18-12-34-39(13-18)26(30)31/h3-6,11-14,22,26H,7-10H2,1-2H3,(H,35,37)(H,32,33,36).

What are the key properties of 4-[4-[4-[4-(difluoromethyl)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-(difluoromethyl)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 538.55 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(difluoromethyl)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 118413889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).