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

C26H33FN5O5+ — CID 143391757

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

[(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (PubChem CID 143391757) has the molecular formula C26H33FN5O5+ and a molecular weight of 514.58 g/mol. Its IUPAC name is [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
• PubChem CID: 143391757
• Molecular Formula: C26H33FN5O5+
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
• SMILES: CN/C=C\C(=[NH2+])NC(=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)/p+1/b7-6-/t17-,18?/m0/s1
• InChIKey: CHPQTIUCWOFPMO-SXYMYMHTSA-O
• XLogP: 1.75
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
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 [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?

The IUPAC name of [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (CID 143391757) is [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

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

The canonical SMILES for [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ncc(C(=O)N3CCC3)cc2C)cc(O[C@@H](C)COC(C)F)c1.

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

The InChIKey is CHPQTIUCWOFPMO-SXYMYMHTSA-O. 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)/p+1/b7-6-/t17-,18?/m0/s1.

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

[(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium has a molecular weight of 514.58 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is sourced from PubChem (CID 143391757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).