N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide

C27H19F4N7O2 — CID 146282503

About N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide

N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide (PubChem CID 146282503) has the molecular formula C27H19F4N7O2 and a molecular weight of 549.49 g/mol. Its IUPAC name is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide
• PubChem CID: 146282503
• Molecular Formula: C27H19F4N7O2
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.15
• IUPAC Name: N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide
• SMILES: O=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12
• InChI: InChI=1S/C27H19F4N7O2/c28-15-11-18(23-21(12-15)32-7-8-33-23)26(39)35-16-9-14(10-16)24-36-37-25(38(24)22-4-2-1-3-19(22)29)20-6-5-17(13-34-20)40-27(30)31/h1-8,11-14,16,27H,9-10H2,(H,35,39)
• InChIKey: TXFIJDSECDZRLH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	4.83
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]-7-fluoroquinoxaline-5-carboxamide?

The IUPAC name of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide (CID 146282503) is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-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]-7-fluoroquinoxaline-5-carboxamide?

The canonical SMILES for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide is O=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12.

What is the InChIKey of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide?

The InChIKey is TXFIJDSECDZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N7O2/c28-15-11-18(23-21(12-15)32-7-8-33-23)26(39)35-16-9-14(10-16)24-36-37-25(38(24)22-4-2-1-3-19(22)29)20-6-5-17(13-34-20)40-27(30)31/h1-8,11-14,16,27H,9-10H2,(H,35,39).

What are the key properties of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide?

N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 4.83, 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]-7-fluoroquinoxaline-5-carboxamide is sourced from PubChem (CID 146282503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).