1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one

C27H23F3N4O2 — CID 162051857

About 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 162051857) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one
• PubChem CID: 162051857
• Molecular Formula: C27H23F3N4O2
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.18
• IUPAC Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one
• SMILES: Cc1cc(-c2nc(C(=O)CCc3ccccc3OC(F)F)c(N)nc2-c2ccc(F)cc2)cc(C)n1
• InChI: InChI=1S/C27H23F3N4O2/c1-15-13-19(14-16(2)32-15)24-23(18-7-10-20(28)11-8-18)34-26(31)25(33-24)21(35)12-9-17-5-3-4-6-22(17)36-27(29)30/h3-8,10-11,13-14,27H,9,12H2,1-2H3,(H2,31,34)
• InChIKey: YYQOFPRVEXHWSP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one (CID 162051857) is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one is Cc1cc(-c2nc(C(=O)CCc3ccccc3OC(F)F)c(N)nc2-c2ccc(F)cc2)cc(C)n1.

What is the InChIKey of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one?

The InChIKey is YYQOFPRVEXHWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-15-13-19(14-16(2)32-15)24-23(18-7-10-20(28)11-8-18)34-26(31)25(33-24)21(35)12-9-17-5-3-4-6-22(17)36-27(29)30/h3-8,10-11,13-14,27H,9,12H2,1-2H3,(H2,31,34).

What are the key properties of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one?

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 492.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 162051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).