4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one

C27H22F3N7O3 — CID 138374940

About 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one

4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one (PubChem CID 138374940) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one
• PubChem CID: 138374940
• Molecular Formula: C27H22F3N7O3
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.17
• IUPAC Name: 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one
• SMILES: O=C1N=C2C=CC(N3CCN(C(=O)c4cc(CC5=C6C=CC=CC6C(=O)N=N5)ccc4C(F)(F)F)CC3)N=C2N1
• InChI: InChI=1S/C27H22F3N7O3/c28-27(29,30)19-6-5-15(14-21-16-3-1-2-4-17(16)24(38)35-34-21)13-18(19)25(39)37-11-9-36(10-12-37)22-8-7-20-23(32-22)33-26(40)31-20/h1-8,13,17,22H,9-12,14H2,(H,32,33,40)
• InChIKey: NPTOMWYELKWFJL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 119.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one (CID 138374940) is 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one is O=C1N=C2C=CC(N3CCN(C(=O)c4cc(CC5=C6C=CC=CC6C(=O)N=N5)ccc4C(F)(F)F)CC3)N=C2N1.

What is the InChIKey of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one?

The InChIKey is NPTOMWYELKWFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)19-6-5-15(14-21-16-3-1-2-4-17(16)24(38)35-34-21)13-18(19)25(39)37-11-9-36(10-12-37)22-8-7-20-23(32-22)33-26(40)31-20/h1-8,13,17,22H,9-12,14H2,(H,32,33,40).

What are the key properties of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one?

4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one has a molecular weight of 549.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-8aH-phthalazin-1-one is sourced from PubChem (CID 138374940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).