(Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide

C26H27ClF4N6O3 — CID 144993238

About (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide

(Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide (PubChem CID 144993238) has the molecular formula C26H27ClF4N6O3 and a molecular weight of 582.99 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
• PubChem CID: 144993238
• Molecular Formula: C26H27ClF4N6O3
• Molecular Weight: 582.99 g/mol
• Exact Mass: 582.18
• IUPAC Name: (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
• SMILES: N/C(=C\N(N)CC(F)CCn1ccc(COc2ccc(Cl)cc2)cc1=O)C(=O)NCc1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C26H27ClF4N6O3/c27-19-1-3-22(4-2-19)40-16-17-6-9-36(24(38)11-17)10-7-20(28)14-37(33)15-23(32)25(39)35-13-21-12-18(5-8-34-21)26(29,30)31/h1-6,8-9,11-12,15,20H,7,10,13-14,16,32-33H2,(H,35,39)/b23-15-
• InChIKey: XOQHOIVRAUNKMJ-HAHDFKILSA-N
• XLogP: 3.51
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.99
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide (CID 144993238) is (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide is N/C(=C\N(N)CC(F)CCn1ccc(COc2ccc(Cl)cc2)cc1=O)C(=O)NCc1cc(C(F)(F)F)ccn1.

What is the InChIKey of (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?

The InChIKey is XOQHOIVRAUNKMJ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H27ClF4N6O3/c27-19-1-3-22(4-2-19)40-16-17-6-9-36(24(38)11-17)10-7-20(28)14-37(33)15-23(32)25(39)35-13-21-12-18(5-8-34-21)26(29,30)31/h1-6,8-9,11-12,15,20H,7,10,13-14,16,32-33H2,(H,35,39)/b23-15-.

What are the key properties of (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?

(Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide has a molecular weight of 582.99 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[4-[4-[(4-chlorophenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]amino]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 144993238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).