1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

C21H25FN6O — CID 92606420

About 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 92606420) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• PubChem CID: 92606420
• Molecular Formula: C21H25FN6O
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.21
• IUPAC Name: 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• SMILES: CN(C)CCn1nc([C@@H]2CCN(C(=O)Cc3cccc(F)c3)C2)c2nccnc21
• InChI: InChI=1S/C21H25FN6O/c1-26(2)10-11-28-21-20(23-7-8-24-21)19(25-28)16-6-9-27(14-16)18(29)13-15-4-3-5-17(22)12-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3/t16-/m1/s1
• InChIKey: OAISVDHRCZNZOF-MRXNPFEDSA-N
• XLogP: 2.09
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?

The IUPAC name of 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 92606420) is 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?

The canonical SMILES for 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is CN(C)CCn1nc([C@@H]2CCN(C(=O)Cc3cccc(F)c3)C2)c2nccnc21.

What is the InChIKey of 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?

The InChIKey is OAISVDHRCZNZOF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-26(2)10-11-28-21-20(23-7-8-24-21)19(25-28)16-6-9-27(14-16)18(29)13-15-4-3-5-17(22)12-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3/t16-/m1/s1.

What are the key properties of 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?

1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 396.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 92606420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).