7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

C22H30F3N5O2 — CID 171493450

About 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (PubChem CID 171493450) has the molecular formula C22H30F3N5O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 171493450
• Molecular Formula: C22H30F3N5O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.24
• IUPAC Name: 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• SMILES: C=C(CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C22H30F3N5O2/c1-13(29-8-10-30(11-9-29)20(32)14-4-5-14)6-7-26-18-17-15(12-21(18,2)3)16(22(23,24)25)19(31)28-27-17/h14,18,26H,1,4-12H2,2-3H3,(H,28,31)
• InChIKey: KGCDDIJMYXPFIU-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (CID 171493450) is 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is C=C(CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The InChIKey is KGCDDIJMYXPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2/c1-13(29-8-10-30(11-9-29)20(32)14-4-5-14)6-7-26-18-17-15(12-21(18,2)3)16(22(23,24)25)19(31)28-27-17/h14,18,26H,1,4-12H2,2-3H3,(H,28,31).

What are the key properties of 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one has a molecular weight of 453.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]but-3-enylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).