7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C20H26F3N5O3 — CID 171492854

About 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492854) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171492854
• Molecular Formula: C20H26F3N5O3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.20
• IUPAC Name: 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: CN(CCC(=O)N1CCN(C(=O)C2CC2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H26F3N5O3/c1-26(14-5-4-13-16(20(21,22)23)18(30)25-24-17(13)14)7-6-15(29)27-8-10-28(11-9-27)19(31)12-2-3-12/h12,14H,2-11H2,1H3,(H,25,30)
• InChIKey: VYLKCGFBLALKNF-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492854) is 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CN(CCC(=O)N1CCN(C(=O)C2CC2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is VYLKCGFBLALKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-26(14-5-4-13-16(20(21,22)23)18(30)25-24-17(13)14)7-6-15(29)27-8-10-28(11-9-27)19(31)12-2-3-12/h12,14H,2-11H2,1H3,(H,25,30).

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

7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 441.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 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]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).