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

C21H28F3N5O3 — CID 171493190

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

7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (PubChem CID 171493190) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-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]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 171493190
• Molecular Formula: C21H28F3N5O3
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.21
• IUPAC Name: 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• SMILES: CC1(C)Cc2c(n[nH]c(=O)c2C(F)(F)F)C1NCCC(=O)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C21H28F3N5O3/c1-20(2)11-13-15(21(22,23)24)18(31)27-26-16(13)17(20)25-6-5-14(30)28-7-9-29(10-8-28)19(32)12-3-4-12/h12,17,25H,3-11H2,1-2H3,(H,27,31)
• InChIKey: WLTHSBGPIPBRRK-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	1.47
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]-3-oxopropyl]amino]-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]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (CID 171493190) is 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-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]-3-oxopropyl]amino]-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]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is CC1(C)Cc2c(n[nH]c(=O)c2C(F)(F)F)C1NCCC(=O)N1CCN(C(=O)C2CC2)CC1.

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

The InChIKey is WLTHSBGPIPBRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O3/c1-20(2)11-13-15(21(22,23)24)18(31)27-26-16(13)17(20)25-6-5-14(30)28-7-9-29(10-8-28)19(32)12-3-4-12/h12,17,25H,3-11H2,1-2H3,(H,27,31).

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

7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one has a molecular weight of 455.48 g/mol, XLogP of 1.47, 5 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]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).