(Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide

C22H28F4N8O3 — CID 146527150

About (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide

(Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide (PubChem CID 146527150) has the molecular formula C22H28F4N8O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
• PubChem CID: 146527150
• Molecular Formula: C22H28F4N8O3
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.22
• IUPAC Name: (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
• SMILES: CNC(=O)/C(N)=C/N(N)CC(F)CCc1ccc(NC(=O)Cc2cc(OC(C)C(F)(F)F)ccn2)nn1
• InChI: InChI=1S/C22H28F4N8O3/c1-13(22(24,25)26)37-17-7-8-30-16(9-17)10-20(35)31-19-6-5-15(32-33-19)4-3-14(23)11-34(28)12-18(27)21(36)29-2/h5-9,12-14H,3-4,10-11,27-28H2,1-2H3,(H,29,36)(H,31,33,35)/b18-12-
• InChIKey: WLCGTXAPAFYKLU-PDGQHHTCSA-N
• XLogP: 1.37
• TPSA: 161.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide (CID 146527150) is (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide is CNC(=O)/C(N)=C/N(N)CC(F)CCc1ccc(NC(=O)Cc2cc(OC(C)C(F)(F)F)ccn2)nn1.

What is the InChIKey of (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?

The InChIKey is WLCGTXAPAFYKLU-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H28F4N8O3/c1-13(22(24,25)26)37-17-7-8-30-16(9-17)10-20(35)31-19-6-5-15(32-33-19)4-3-14(23)11-34(28)12-18(27)21(36)29-2/h5-9,12-14H,3-4,10-11,27-28H2,1-2H3,(H,29,36)(H,31,33,35)/b18-12-.

What are the key properties of (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?

(Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide has a molecular weight of 528.51 g/mol, XLogP of 1.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide is sourced from PubChem (CID 146527150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).