N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine

C26H29F3N6O — CID 167595235

About N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine

N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (PubChem CID 167595235) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine.

Molecular Properties

• Compound Name: N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
• PubChem CID: 167595235
• Molecular Formula: C26H29F3N6O
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
• SMILES: C=C(C)N1CCN(c2ccc(C(C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1
• InChI: InChI=1S/C26H29F3N6O/c1-18(2)34-12-14-35(15-13-34)22-7-5-21(6-8-22)19(3)31-24-10-11-25(33-32-24)36-17-20-4-9-23(30-16-20)26(27,28)29/h4-11,16,19H,1,12-15,17H2,2-3H3,(H,31,32)
• InChIKey: XRURPWSPNSHYRR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?

The IUPAC name of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (CID 167595235) is N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine.

What is the SMILES notation for N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?

The canonical SMILES for N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine is C=C(C)N1CCN(c2ccc(C(C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1.

What is the InChIKey of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?

The InChIKey is XRURPWSPNSHYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-18(2)34-12-14-35(15-13-34)22-7-5-21(6-8-22)19(3)31-24-10-11-25(33-32-24)36-17-20-4-9-23(30-16-20)26(27,28)29/h4-11,16,19H,1,12-15,17H2,2-3H3,(H,31,32).

What are the key properties of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?

N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine has a molecular weight of 498.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine is sourced from PubChem (CID 167595235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).