4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H16ClF3N6O — CID 96528698

About 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 96528698) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
• PubChem CID: 96528698
• Molecular Formula: C18H16ClF3N6O
• Molecular Weight: 424.81 g/mol
• Exact Mass: 424.10
• IUPAC Name: 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
• SMILES: O=c1c(Cl)c(N2CCCC[C@H]2c2ncc[nH]2)cnn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C18H16ClF3N6O/c19-15-13(27-8-2-1-3-12(27)16-23-6-7-24-16)10-26-28(17(15)29)14-5-4-11(9-25-14)18(20,21)22/h4-7,9-10,12H,1-3,8H2,(H,23,24)/t12-/m0/s1
• InChIKey: ZSEWQLDIRRKWGE-LBPRGKRZSA-N
• XLogP: 3.75
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.81
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 96528698) is 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(N2CCCC[C@H]2c2ncc[nH]2)cnn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The InChIKey is ZSEWQLDIRRKWGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c19-15-13(27-8-2-1-3-12(27)16-23-6-7-24-16)10-26-28(17(15)29)14-5-4-11(9-25-14)18(20,21)22/h4-7,9-10,12H,1-3,8H2,(H,23,24)/t12-/m0/s1.

What are the key properties of 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 424.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 96528698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).