2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide

C26H19Cl2F2N7O3 — CID 135205462

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide (PubChem CID 135205462) has the molecular formula C26H19Cl2F2N7O3 and a molecular weight of 586.39 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide
• PubChem CID: 135205462
• Molecular Formula: C26H19Cl2F2N7O3
• Molecular Weight: 586.39 g/mol
• Exact Mass: 585.09
• IUPAC Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide
• SMILES: COc1cn(C(CC(F)F)C(=O)Nc2ccc3nccnc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
• InChI: InChI=1S/C26H19Cl2F2N7O3/c1-40-22-12-36(21(11-24(29)30)26(39)33-15-3-4-18-19(9-15)32-7-6-31-18)25(38)10-17(22)16-8-14(27)2-5-20(16)37-13-23(28)34-35-37/h2-10,12-13,21,24H,11H2,1H3,(H,33,39)
• InChIKey: SATGRGDFTKEDOC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 116.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide?

The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide (CID 135205462) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide?

The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide is COc1cn(C(CC(F)F)C(=O)Nc2ccc3nccnc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1.

What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide?

The InChIKey is SATGRGDFTKEDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F2N7O3/c1-40-22-12-36(21(11-24(29)30)26(39)33-15-3-4-18-19(9-15)32-7-6-31-18)25(38)10-17(22)16-8-14(27)2-5-20(16)37-13-23(28)34-35-37/h2-10,12-13,21,24H,11H2,1H3,(H,33,39).

What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide?

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide has a molecular weight of 586.39 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide is sourced from PubChem (CID 135205462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).