N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide

C26H32FN5O5 — CID 143391758

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide (PubChem CID 143391758) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
• PubChem CID: 143391758
• Molecular Formula: C26H32FN5O5
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
• SMILES: CN/C=C\C(N)=N\C(=O)c1cc(Oc2ncc(C(=O)N3CCC3)cc2C)cc(O[C@@H](C)COC(C)F)c1
• InChI: InChI=1S/C26H32FN5O5/c1-16-10-20(26(34)32-8-5-9-32)14-30-25(16)37-22-12-19(24(33)31-23(28)6-7-29-4)11-21(13-22)36-17(2)15-35-18(3)27/h6-7,10-14,17-18,29H,5,8-9,15H2,1-4H3,(H2,28,31,33)/b7-6-/t17-,18?/m0/s1
• InChIKey: CHPQTIUCWOFPMO-SXYMYMHTSA-N
• XLogP: 3.36
• TPSA: 128.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide?

The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide (CID 143391758) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide.

What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide?

The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ncc(C(=O)N3CCC3)cc2C)cc(O[C@@H](C)COC(C)F)c1.

What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide?

The InChIKey is CHPQTIUCWOFPMO-SXYMYMHTSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-16-10-20(26(34)32-8-5-9-32)14-30-25(16)37-22-12-19(24(33)31-23(28)6-7-29-4)11-21(13-22)36-17(2)15-35-18(3)27/h6-7,10-14,17-18,29H,5,8-9,15H2,1-4H3,(H2,28,31,33)/b7-6-/t17-,18?/m0/s1.

What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide?

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide has a molecular weight of 513.57 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide is sourced from PubChem (CID 143391758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).