N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide

C28H28FN3O2 — CID 88990844

About N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide

N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide (PubChem CID 88990844) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide
• PubChem CID: 88990844
• Molecular Formula: C28H28FN3O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cc(C)ccc1C
• InChI: InChI=1S/C28H28FN3O2/c1-17(2)28(33)31-20(5)27(25-14-18(3)6-7-19(25)4)34-24-12-13-26-21(15-24)16-30-32(26)23-10-8-22(29)9-11-23/h6-16,20,27H,1H2,2-5H3,(H,31,33)/t20-,27-/m0/s1
• InChIKey: OZUKJYXMQLFPSU-DCFHFQCYSA-N
• XLogP: 5.98
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide?

The IUPAC name of N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide (CID 88990844) is N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide?

The canonical SMILES for N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cc(C)ccc1C.

What is the InChIKey of N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide?

The InChIKey is OZUKJYXMQLFPSU-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-17(2)28(33)31-20(5)27(25-14-18(3)6-7-19(25)4)34-24-12-13-26-21(15-24)16-30-32(26)23-10-8-22(29)9-11-23/h6-16,20,27H,1H2,2-5H3,(H,31,33)/t20-,27-/m0/s1.

What are the key properties of N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide?

N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide has a molecular weight of 457.55 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 88990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).