7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C31H40F7N5O — CID 171492954

About 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492954) has the molecular formula C31H40F7N5O and a molecular weight of 631.68 g/mol. Its IUPAC name is 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171492954
• Molecular Formula: C31H40F7N5O
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.31
• IUPAC Name: 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1)N(CCC)CCCCCC(=C/C)/N=C/C(=C\C)C(F)(F)F
• InChI: InChI=1S/C31H40F7N5O/c1-5-15-42(16-10-8-9-11-22(7-3)39-18-21(6-2)30(33,34)35)20(4)24-19-43(17-14-25(24)32)26-13-12-23-27(31(36,37)38)29(44)41-40-28(23)26/h6-7,18,26H,4-5,8-17,19H2,1-3H3,(H,41,44)/b21-6+,22-7-,39-18+
• InChIKey: MLURQOLEBFKHFY-GLAKCFJISA-N
• XLogP: 7.97
• TPSA: 64.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492954) is 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1)N(CCC)CCCCCC(=C/C)/N=C/C(=C\C)C(F)(F)F.

What is the InChIKey of 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is MLURQOLEBFKHFY-GLAKCFJISA-N. The full InChI is InChI=1S/C31H40F7N5O/c1-5-15-42(16-10-8-9-11-22(7-3)39-18-21(6-2)30(33,34)35)20(4)24-19-43(17-14-25(24)32)26-13-12-23-27(31(36,37)38)29(44)41-40-28(23)26/h6-7,18,26H,4-5,8-17,19H2,1-3H3,(H,41,44)/b21-6+,22-7-,39-18+.

What are the key properties of 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 631.68 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).