4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H29F3N6O3 — CID 146219298

About 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219298) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219298
• Molecular Formula: C27H29F3N6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C27H29F3N6O3/c1-18-7-8-23(31-15-18)34-10-12-35(13-11-34)26(38)19-4-2-6-21(14-19)39-17-20-5-3-9-36(20)22-16-32-33-25(37)24(22)27(28,29)30/h2,4,6-8,14-16,20H,3,5,9-13,17H2,1H3,(H,33,37)/t20-/m0/s1
• InChIKey: CLXSSQDGUKYTFA-FQEVSTJZSA-N
• XLogP: 3.50
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219298) is 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1.

What is the InChIKey of 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is CLXSSQDGUKYTFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-18-7-8-23(31-15-18)34-10-12-35(13-11-34)26(38)19-4-2-6-21(14-19)39-17-20-5-3-9-36(20)22-16-32-33-25(37)24(22)27(28,29)30/h2,4,6-8,14-16,20H,3,5,9-13,17H2,1H3,(H,33,37)/t20-/m0/s1.

What are the key properties of 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 542.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).