7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C20H24F3N5O3 — CID 171493348

About 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493348) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493348
• Molecular Formula: C20H24F3N5O3
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.18
• IUPAC Name: 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: O=C(C1CC1)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1
• InChI: InChI=1S/C20H24F3N5O3/c21-20(22,23)15-13-3-4-14(16(13)24-25-17(15)29)28-9-12(10-28)19(31)27-7-5-26(6-8-27)18(30)11-1-2-11/h11-12,14H,1-10H2,(H,25,29)
• InChIKey: XCKNVTKHCNLXKW-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493348) is 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=C(C1CC1)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1.

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

The InChIKey is XCKNVTKHCNLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c21-20(22,23)15-13-3-4-14(16(13)24-25-17(15)29)28-9-12(10-28)19(31)27-7-5-26(6-8-27)18(30)11-1-2-11/h11-12,14H,1-10H2,(H,25,29).

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

7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 439.44 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).