1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

C22H18ClFN4O2 — CID 148803015

About 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (PubChem CID 148803015) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
• PubChem CID: 148803015
• Molecular Formula: C22H18ClFN4O2
• Molecular Weight: 424.86 g/mol
• Exact Mass: 424.11
• IUPAC Name: 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
• SMILES: Cc1ccc(COc2ccc(Cl)c(C(=O)Cc3cnc4n[nH]c(C)c4c3)c2F)cn1
• InChI: InChI=1S/C22H18ClFN4O2/c1-12-3-4-14(9-25-12)11-30-19-6-5-17(23)20(21(19)24)18(29)8-15-7-16-13(2)27-28-22(16)26-10-15/h3-7,9-10H,8,11H2,1-2H3,(H,26,27,28)
• InChIKey: OOKBFLOVNBYYLO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.86
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?

The IUPAC name of 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (CID 148803015) is 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.

What is the SMILES notation for 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?

The canonical SMILES for 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is Cc1ccc(COc2ccc(Cl)c(C(=O)Cc3cnc4n[nH]c(C)c4c3)c2F)cn1.

What is the InChIKey of 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?

The InChIKey is OOKBFLOVNBYYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-12-3-4-14(9-25-12)11-30-19-6-5-17(23)20(21(19)24)18(29)8-15-7-16-13(2)27-28-22(16)26-10-15/h3-7,9-10H,8,11H2,1-2H3,(H,26,27,28).

What are the key properties of 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?

1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone has a molecular weight of 424.86 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 148803015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).