3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C23H26F2N6O5 — CID 162561192

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 162561192) has the molecular formula C23H26F2N6O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• PubChem CID: 162561192
• Molecular Formula: C23H26F2N6O5
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.19
• IUPAC Name: 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• SMILES: [H]/N=C(\C=C/NC(F)F)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)COC)c1
• InChI: InChI=1S/C23H26F2N6O5/c1-14(13-34-2)35-16-8-15(21(32)30-19(26)4-5-27-23(24)25)9-17(10-16)36-20-12-28-18(11-29-20)22(33)31-6-3-7-31/h4-5,8-12,14,23,27H,3,6-7,13H2,1-2H3,(H2,26,30,32)/b5-4-/t14-/m0/s1
• InChIKey: KFXRXXXWSIERPJ-WSNITJDQSA-N
• XLogP: 2.56
• TPSA: 138.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 162561192) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is [H]/N=C(\C=C/NC(F)F)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)COC)c1.

What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The InChIKey is KFXRXXXWSIERPJ-WSNITJDQSA-N. The full InChI is InChI=1S/C23H26F2N6O5/c1-14(13-34-2)35-16-8-15(21(32)30-19(26)4-5-27-23(24)25)9-17(10-16)36-20-12-28-18(11-29-20)22(33)31-6-3-7-31/h4-5,8-12,14,23,27H,3,6-7,13H2,1-2H3,(H2,26,30,32)/b5-4-/t14-/m0/s1.

What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 504.49 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 162561192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).