7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C22H28F3N5O2 — CID 171493431

About 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493431) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493431
• Molecular Formula: C22H28F3N5O2
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.22
• IUPAC Name: 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(C1CC1)N1CCN(C(=O)C2(F)CN(C3CCc4c3n[nH]c(=O)c4C(C)(F)F)C2)CC1
• InChI: InChI=1S/C22H28F3N5O2/c1-13(14-3-4-14)28-7-9-29(10-8-28)20(32)22(25)11-30(12-22)16-6-5-15-17(21(2,23)24)19(31)27-26-18(15)16/h14,16H,1,3-12H2,2H3,(H,27,31)
• InChIKey: GVUWQOBOELOJOJ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493431) is 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

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

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

The InChIKey is GVUWQOBOELOJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-13(14-3-4-14)28-7-9-29(10-8-28)20(32)22(25)11-30(12-22)16-6-5-15-17(21(2,23)24)19(31)27-26-18(15)16/h14,16H,1,3-12H2,2H3,(H,27,31).

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

7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 451.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(1,1-difluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).