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

C20H23F4N5O3 — CID 171492998

IUPAC7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(C(=O)C2(F)CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1
InChIInChI=1S/C20H23F4N5O3/c21-19(18(32)28-7-5-27(6-8-28)17(31)11-1-2-11)9-29(10-19)13-4-3-12-14(20(22,23)24)16(30)26-25-15(12)13/h11,13H,1-10H2,(H,26,30)
InChIKeyXORKJHSYTMYRRY-UHFFFAOYSA-N
MW457.43 g/mol
LogP0.88
Rot. Bonds3

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

7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492998) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492998
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC Name7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(C(=O)C2(F)CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1
InChIInChI=1S/C20H23F4N5O3/c21-19(18(32)28-7-5-27(6-8-28)17(31)11-1-2-11)9-29(10-19)13-4-3-12-14(20(22,23)24)16(30)26-25-15(12)13/h11,13H,1-10H2,(H,26,30)
InChIKeyXORKJHSYTMYRRY-UHFFFAOYSA-N
XLogP0.88
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide
CID 171492852
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492854
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
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
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493273
7-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493348
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;uranium
CID 171493430
7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493557
(7R)-7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 176022161
(7R)-7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 176022170
(7R)-7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 176022182
2-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 176022184

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492998) is 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-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]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=C(C1CC1)N1CCN(C(=O)C2(F)CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1.
What is the InChIKey of 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is XORKJHSYTMYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3/c21-19(18(32)28-7-5-27(6-8-28)17(31)11-1-2-11)9-29(10-19)13-4-3-12-14(20(22,23)24)16(30)26-25-15(12)13/h11,13H,1-10H2,(H,26,30).
What are the key properties of 7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 457.43 g/mol, XLogP of 0.88, 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]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).