7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C32H41F6N5O — CID 171493550

About 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493550) has the molecular formula C32H41F6N5O and a molecular weight of 625.70 g/mol. Its IUPAC name is 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493550
• Molecular Formula: C32H41F6N5O
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.32
• IUPAC Name: 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-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)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1
• InChI: InChI=1S/C32H41F6N5O/c1-4-16-42(17-9-5-6-11-23-12-8-7-10-22(19-39-23)31(3,34)35)21(2)25-20-43(18-15-26(25)33)27-14-13-24-28(32(36,37)38)30(44)41-40-29(24)27/h10,12,19,27H,2,4-9,11,13-18,20H2,1,3H3,(H,41,44)/b22-10+,23-12-,39-19-
• InChIKey: MNIQFWQPWQSDSY-APHVGSHUSA-N
• XLogP: 7.82
• TPSA: 64.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493550) is 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-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-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-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)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.

What is the InChIKey of 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is MNIQFWQPWQSDSY-APHVGSHUSA-N. The full InChI is InChI=1S/C32H41F6N5O/c1-4-16-42(17-9-5-6-11-23-12-8-7-10-22(19-39-23)31(3,34)35)21(2)25-20-43(18-15-26(25)33)27-14-13-24-28(32(36,37)38)30(44)41-40-29(24)27/h10,12,19,27H,2,4-9,11,13-18,20H2,1,3H3,(H,41,44)/b22-10+,23-12-,39-19-.

What are the key properties of 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 625.70 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[1-[5-[(2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]pentyl-propylamino]ethenyl]-4-fluoro-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).