N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine

C24H27F4N7O2S — CID 168813197

About N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine

N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine (PubChem CID 168813197) has the molecular formula C24H27F4N7O2S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine
• PubChem CID: 168813197
• Molecular Formula: C24H27F4N7O2S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine
• SMILES: [H]/N=C(\C=N/NC)S(=O)(=O)N1CCN(CCC(F)(F)F)[C@@H](c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
• InChI: InChI=1S/C24H27F4N7O2S/c1-16-11-21-17(13-32-35(21)19-5-3-18(25)4-6-19)12-20(16)22-15-34(38(36,37)23(29)14-31-30-2)10-9-33(22)8-7-24(26,27)28/h3-6,11-14,22,29-30H,7-10,15H2,1-2H3/b29-23+,31-14-/t22-/m1/s1
• InChIKey: GAOWRAOYVOFJIS-CMKWGLGGSA-N
• XLogP: 3.60
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine?

The IUPAC name of N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine (CID 168813197) is N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine.

What is the SMILES notation for N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine?

The canonical SMILES for N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine is [H]/N=C(\C=N/NC)S(=O)(=O)N1CCN(CCC(F)(F)F)[C@@H](c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.

What is the InChIKey of N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine?

The InChIKey is GAOWRAOYVOFJIS-CMKWGLGGSA-N. The full InChI is InChI=1S/C24H27F4N7O2S/c1-16-11-21-17(13-32-35(21)19-5-3-18(25)4-6-19)12-20(16)22-15-34(38(36,37)23(29)14-31-30-2)10-9-33(22)8-7-24(26,27)28/h3-6,11-14,22,29-30H,7-10,15H2,1-2H3/b29-23+,31-14-/t22-/m1/s1.

What are the key properties of N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine?

N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine has a molecular weight of 553.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-iminoethylidene]amino]methanamine is sourced from PubChem (CID 168813197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).