4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C27H28F3N7O4 — CID 153358262

About 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 153358262) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 153358262
• Molecular Formula: C27H28F3N7O4
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.22
• IUPAC Name: 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: COc1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1.O=c1[nH]ncc(N2CCC(O)C2)c1C(F)(F)F
• InChI: InChI=1S/C18H18N4O2.C9H10F3N3O2/c1-24-16-4-2-3-15(11-16)18(23)22-9-7-21(8-10-22)17-6-5-14(12-19)13-20-17;10-9(11,12)7-6(3-13-14-8(7)17)15-2-1-5(16)4-15/h2-6,11,13H,7-10H2,1H3;3,5,16H,1-2,4H2,(H,14,17)
• InChIKey: NBSVFZVWXCNVHF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 153358262) is 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is COc1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1.O=c1[nH]ncc(N2CCC(O)C2)c1C(F)(F)F.

What is the InChIKey of 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NBSVFZVWXCNVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.C9H10F3N3O2/c1-24-16-4-2-3-15(11-16)18(23)22-9-7-21(8-10-22)17-6-5-14(12-19)13-20-17;10-9(11,12)7-6(3-13-14-8(7)17)15-2-1-5(16)4-15/h2-6,11,13H,7-10H2,1H3;3,5,16H,1-2,4H2,(H,14,17).

What are the key properties of 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?

4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 571.56 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).