2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone

C17H13F4N5O — CID 155387060

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21)N1CC(F)C1
InChIInChI=1S/C17H13F4N5O/c18-10-6-25(7-10)15(27)8-26-17-14(5-23-26)22-4-13(24-17)9-1-2-12(19)11(3-9)16(20)21/h1-5,10,16H,6-8H2
InChIKeyRBLOXPJEKUFWRR-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.75
Rot. Bonds4

About 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 155387060) has the molecular formula C17H13F4N5O and a molecular weight of 379.32 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
PubChem CID155387060
Molecular FormulaC17H13F4N5O
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21)N1CC(F)C1
InChIInChI=1S/C17H13F4N5O/c18-10-6-25(7-10)15(27)8-26-17-14(5-23-26)22-4-13(24-17)9-1-2-12(19)11(3-9)16(20)21/h1-5,10,16H,6-8H2
InChIKeyRBLOXPJEKUFWRR-UHFFFAOYSA-N
XLogP2.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone (CID 155387060) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone is O=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21)N1CC(F)C1.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone?
The InChIKey is RBLOXPJEKUFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O/c18-10-6-25(7-10)15(27)8-26-17-14(5-23-26)22-4-13(24-17)9-1-2-12(19)11(3-9)16(20)21/h1-5,10,16H,6-8H2.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 379.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 155387060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).