5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide

C27H23F3N8O2 — CID 166923672

About 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide

5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide (PubChem CID 166923672) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide
• PubChem CID: 166923672
• Molecular Formula: C27H23F3N8O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.19
• IUPAC Name: 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide
• SMILES: NCCOc1cnc2ccc(-c3nc(CNc4ccc(F)c(C(N)=O)c4)[nH]c3-c3cccc(C(F)F)n3)cc2n1
• InChI: InChI=1S/C27H23F3N8O2/c28-17-6-5-15(11-16(17)27(32)39)33-12-22-37-24(25(38-22)19-2-1-3-20(35-19)26(29)30)14-4-7-18-21(10-14)36-23(13-34-18)40-9-8-31/h1-7,10-11,13,26,33H,8-9,12,31H2,(H2,32,39)(H,37,38)
• InChIKey: LTVYZPGFCWVLTF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 157.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide?

The IUPAC name of 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide (CID 166923672) is 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide.

What is the SMILES notation for 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide?

The canonical SMILES for 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide is NCCOc1cnc2ccc(-c3nc(CNc4ccc(F)c(C(N)=O)c4)[nH]c3-c3cccc(C(F)F)n3)cc2n1.

What is the InChIKey of 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide?

The InChIKey is LTVYZPGFCWVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c28-17-6-5-15(11-16(17)27(32)39)33-12-22-37-24(25(38-22)19-2-1-3-20(35-19)26(29)30)14-4-7-18-21(10-14)36-23(13-34-18)40-9-8-31/h1-7,10-11,13,26,33H,8-9,12,31H2,(H2,32,39)(H,37,38).

What are the key properties of 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide?

5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide has a molecular weight of 548.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-2-fluorobenzamide is sourced from PubChem (CID 166923672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).