N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

C27H20F3N7O2 — CID 146282467

About N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide (PubChem CID 146282467) has the molecular formula C27H20F3N7O2 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
• PubChem CID: 146282467
• Molecular Formula: C27H20F3N7O2
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
• SMILES: O=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cccc2nccnc12
• InChI: InChI=1S/C27H20F3N7O2/c28-19-5-1-2-7-22(19)37-24(35-36-25(37)21-9-8-17(14-33-21)39-27(29)30)15-12-16(13-15)34-26(38)18-4-3-6-20-23(18)32-11-10-31-20/h1-11,14-16,27H,12-13H2,(H,34,38)
• InChIKey: GTADRXJOCSNRTE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?

The IUPAC name of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide (CID 146282467) is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide.

What is the SMILES notation for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?

The canonical SMILES for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide is O=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cccc2nccnc12.

What is the InChIKey of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?

The InChIKey is GTADRXJOCSNRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c28-19-5-1-2-7-22(19)37-24(35-36-25(37)21-9-8-17(14-33-21)39-27(29)30)15-12-16(13-15)34-26(38)18-4-3-6-20-23(18)32-11-10-31-20/h1-11,14-16,27H,12-13H2,(H,34,38).

What are the key properties of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?

N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 146282467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).