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

C18H16F3N5O2 — CID 155387022

IUPAC2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone
SMILESCC1CN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)nc32)C1
InChIInChI=1S/C18H16F3N5O2/c1-10-7-25(8-10)16(27)9-26-17-14(6-23-26)22-5-13(24-17)11-2-3-12(19)15(4-11)28-18(20)21/h2-6,10,18H,7-9H2,1H3
InChIKeyJNIWXYASRJBMMB-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.71
Rot. Bonds5

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

2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone (PubChem CID 155387022) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone
PubChem CID155387022
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone
SMILESCC1CN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)nc32)C1
InChIInChI=1S/C18H16F3N5O2/c1-10-7-25(8-10)16(27)9-26-17-14(6-23-26)22-5-13(24-17)11-2-3-12(19)15(4-11)28-18(20)21/h2-6,10,18H,7-9H2,1H3
InChIKeyJNIWXYASRJBMMB-UHFFFAOYSA-N
XLogP2.71
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone?
The IUPAC name of 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone (CID 155387022) is 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone?
The canonical SMILES for 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone is CC1CN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)nc32)C1.
What is the InChIKey of 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone?
The InChIKey is JNIWXYASRJBMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-10-7-25(8-10)16(27)9-26-17-14(6-23-26)22-5-13(24-17)11-2-3-12(19)15(4-11)28-18(20)21/h2-6,10,18H,7-9H2,1H3.
What are the key properties of 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone?
2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone has a molecular weight of 391.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-methylazetidin-1-yl)ethanone is sourced from PubChem (CID 155387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).