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

C28H29F3N8O — CID 118413865

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413865) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413865
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1F
• InChI: InChI=1S/C28H29F3N8O/c1-4-40-22-6-5-17(11-20(22)29)23-16(2)35-26(37-23)28(3)7-9-38(10-8-28)25-19-12-21(36-24(19)32-15-33-25)18-13-34-39(14-18)27(30)31/h5-6,11-15,27H,4,7-10H2,1-3H3,(H,35,37)(H,32,33,36)
• InChIKey: NZWQNIAHVDTWCQ-UHFFFAOYSA-N
• XLogP: 6.01
• 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	550.59
LogP ≤ 5	6.01
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-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413865) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1F.

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

The InChIKey is NZWQNIAHVDTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-4-40-22-6-5-17(11-20(22)29)23-16(2)35-26(37-23)28(3)7-9-38(10-8-28)25-19-12-21(36-24(19)32-15-33-25)18-13-34-39(14-18)27(30)31/h5-6,11-15,27H,4,7-10H2,1-3H3,(H,35,37)(H,32,33,36).

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 550.59 g/mol, XLogP of 6.01, 7 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-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).