N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide

C26H28ClFN4O3 — CID 175870686

About N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide

N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide (PubChem CID 175870686) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide
• PubChem CID: 175870686
• Molecular Formula: C26H28ClFN4O3
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide
• SMILES: Cc1ccc(C[C@H](CON)NC(=O)c2c(Oc3cccc(C4CC4)c3F)nnc(Cl)c2C)c(C)c1
• InChI: InChI=1S/C26H28ClFN4O3/c1-14-7-8-18(15(2)11-14)12-19(13-34-29)30-25(33)22-16(3)24(27)31-32-26(22)35-21-6-4-5-20(23(21)28)17-9-10-17/h4-8,11,17,19H,9-10,12-13,29H2,1-3H3,(H,30,33)/t19-/m1/s1
• InChIKey: FOUDGPKMZZEFOD-LJQANCHMSA-N
• XLogP: 5.10
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide?

The IUPAC name of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide (CID 175870686) is N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide is Cc1ccc(C[C@H](CON)NC(=O)c2c(Oc3cccc(C4CC4)c3F)nnc(Cl)c2C)c(C)c1.

What is the InChIKey of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide?

The InChIKey is FOUDGPKMZZEFOD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-14-7-8-18(15(2)11-14)12-19(13-34-29)30-25(33)22-16(3)24(27)31-32-26(22)35-21-6-4-5-20(23(21)28)17-9-10-17/h4-8,11,17,19H,9-10,12-13,29H2,1-3H3,(H,30,33)/t19-/m1/s1.

What are the key properties of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide?

N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide is sourced from PubChem (CID 175870686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).