1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

C20H15F3N4O2 — CID 158654741

About 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one

1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 158654741) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
• PubChem CID: 158654741
• Molecular Formula: C20H15F3N4O2
• Molecular Weight: 400.36 g/mol
• Exact Mass: 400.11
• IUPAC Name: 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
• SMILES: COc1ccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)nn1
• InChI: InChI=1S/C20H15F3N4O2/c1-29-18-6-5-15(25-26-18)11-27-17-8-13(10-24-16(17)9-19(27)28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9,11H2,1H3
• InChIKey: IBZKPYRNVPUKCY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.36
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?

The IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 158654741) is 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

What is the SMILES notation for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?

The canonical SMILES for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is COc1ccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)nn1.

What is the InChIKey of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?

The InChIKey is IBZKPYRNVPUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-29-18-6-5-15(25-26-18)11-27-17-8-13(10-24-16(17)9-19(27)28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9,11H2,1H3.

What are the key properties of 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one?

1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 400.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 158654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).