2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol

C23H29F3N4O — CID 162571490

About 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 162571490) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol
• PubChem CID: 162571490
• Molecular Formula: C23H29F3N4O
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.23
• IUPAC Name: 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol
• SMILES: C/C(=C\Nc1ccc(NC2CCC(C(C)(C)O)CC2)nn1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H29F3N4O/c1-15(16-5-4-6-18(13-16)23(24,25)26)14-27-20-11-12-21(30-29-20)28-19-9-7-17(8-10-19)22(2,3)31/h4-6,11-14,17,19,31H,7-10H2,1-3H3,(H,27,29)(H,28,30)/b15-14+
• InChIKey: TVKWTBJJNNKMPN-CCEZHUSRSA-N
• XLogP: 5.71
• TPSA: 70.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol?

The IUPAC name of 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol (CID 162571490) is 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol.

What is the SMILES notation for 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol?

The canonical SMILES for 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol is C/C(=C\Nc1ccc(NC2CCC(C(C)(C)O)CC2)nn1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol?

The InChIKey is TVKWTBJJNNKMPN-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-15(16-5-4-6-18(13-16)23(24,25)26)14-27-20-11-12-21(30-29-20)28-19-9-7-17(8-10-19)22(2,3)31/h4-6,11-14,17,19,31H,7-10H2,1-3H3,(H,27,29)(H,28,30)/b15-14+.

What are the key properties of 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol?

2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 434.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(E)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]pyridazin-3-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 162571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).