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

C27H26F2N8O2 — CID 118413808

About 4-[4-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413808) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413808
• Molecular Formula: C27H26F2N8O2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-[4-[4-(1,3-benzodioxol-5-yl)-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-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26F2N8O2/c1-15-22(16-3-4-20-21(9-16)39-14-38-20)35-25(33-15)27(2)5-7-36(8-6-27)24-18-10-19(34-23(18)30-13-31-24)17-11-32-37(12-17)26(28)29/h3-4,9-13,26H,5-8,14H2,1-2H3,(H,33,35)(H,30,31,34)
• InChIKey: SPLYRXNYAVXRMQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413808) is 4-[4-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-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 SPLYRXNYAVXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-15-22(16-3-4-20-21(9-16)39-14-38-20)35-25(33-15)27(2)5-7-36(8-6-27)24-18-10-19(34-23(18)30-13-31-24)17-11-32-37(12-17)26(28)29/h3-4,9-13,26H,5-8,14H2,1-2H3,(H,33,35)(H,30,31,34).

What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 532.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-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 118413808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).