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

C27H27F3N8O — CID 118413806

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-fluoro-4-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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413806) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-fluoro-4-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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413806
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1F
• InChI: InChI=1S/C27H27F3N8O/c1-15-22(16-4-5-21(39-3)19(28)10-16)36-25(34-15)27(2)6-8-37(9-7-27)24-18-11-20(35-23(18)31-14-32-24)17-12-33-38(13-17)26(29)30/h4-5,10-14,26H,6-9H2,1-3H3,(H,34,36)(H,31,32,35)
• InChIKey: MHCIFIWNJOKWSX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.62
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-fluoro-4-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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413806) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-fluoro-4-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-fluoro-4-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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-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-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is MHCIFIWNJOKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-15-22(16-4-5-21(39-3)19(28)10-16)36-25(34-15)27(2)6-8-37(9-7-27)24-18-11-20(35-23(18)31-14-32-24)17-12-33-38(13-17)26(29)30/h4-5,10-14,26H,6-9H2,1-3H3,(H,34,36)(H,31,32,35).

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-fluoro-4-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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 536.56 g/mol, XLogP of 5.62, 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-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).