2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine

C28H37FN6O3S — CID 174085160

About 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine

2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine (PubChem CID 174085160) has the molecular formula C28H37FN6O3S and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine.

Molecular Properties

• Compound Name: 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine
• PubChem CID: 174085160
• Molecular Formula: C28H37FN6O3S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.26
• IUPAC Name: 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine
• SMILES: COCC/N=C/C(=CN)S(=O)(=O)N1CCN(CC(C)C)[C@@H](c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
• InChI: InChI=1S/C28H37FN6O3S/c1-20(2)18-33-10-11-34(39(36,37)25(15-30)17-31-9-12-38-4)19-28(33)26-14-22-16-32-35(27(22)13-21(26)3)24-7-5-23(29)6-8-24/h5-8,13-17,20,28H,9-12,18-19,30H2,1-4H3/b25-15?,31-17+/t28-/m1/s1
• InChIKey: YLYQRYSPRFAZPE-VVROXMFBSA-N
• XLogP: 3.63
• TPSA: 106.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine?

The IUPAC name of 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine (CID 174085160) is 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine.

What is the SMILES notation for 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine?

The canonical SMILES for 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine is COCC/N=C/C(=CN)S(=O)(=O)N1CCN(CC(C)C)[C@@H](c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.

What is the InChIKey of 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine?

The InChIKey is YLYQRYSPRFAZPE-VVROXMFBSA-N. The full InChI is InChI=1S/C28H37FN6O3S/c1-20(2)18-33-10-11-34(39(36,37)25(15-30)17-31-9-12-38-4)19-28(33)26-14-22-16-32-35(27(22)13-21(26)3)24-7-5-23(29)6-8-24/h5-8,13-17,20,28H,9-12,18-19,30H2,1-4H3/b25-15?,31-17+/t28-/m1/s1.

What are the key properties of 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine?

2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine has a molecular weight of 556.71 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine is sourced from PubChem (CID 174085160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).