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

C27H28F2N8O — CID 118414014

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414014) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414014
• Molecular Formula: C27H28F2N8O
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.24
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)c1
• InChI: InChI=1S/C27H28F2N8O/c1-16-22(17-5-4-6-19(11-17)38-3)35-25(33-16)27(2)7-9-36(10-8-27)24-20-12-21(34-23(20)30-15-31-24)18-13-32-37(14-18)26(28)29/h4-6,11-15,26H,7-10H2,1-3H3,(H,33,35)(H,30,31,34)
• InChIKey: AZKLDWODAWFGSQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.48
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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118414014) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)c1.

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

The InChIKey is AZKLDWODAWFGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-16-22(17-5-4-6-19(11-17)38-3)35-25(33-16)27(2)7-9-36(10-8-27)24-20-12-21(34-23(20)30-15-31-24)18-13-32-37(14-18)26(28)29/h4-6,11-15,26H,7-10H2,1-3H3,(H,33,35)(H,30,31,34).

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 518.57 g/mol, XLogP of 5.48, 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-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).