1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone

C17H14ClF2N5O2 — CID 155387061

IUPAC1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(Cl)c(OC(F)F)c3)nc21)N1CCC1
InChIInChI=1S/C17H14ClF2N5O2/c18-11-3-2-10(6-14(11)27-17(19)20)12-7-21-13-8-22-25(16(13)23-12)9-15(26)24-4-1-5-24/h2-3,6-8,17H,1,4-5,9H2
InChIKeyZFPJGIWSMISERJ-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.98
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone

1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone (PubChem CID 155387061) has the molecular formula C17H14ClF2N5O2 and a molecular weight of 393.78 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone
PubChem CID155387061
Molecular FormulaC17H14ClF2N5O2
Molecular Weight393.78 g/mol
Exact Mass393.08
IUPAC Name1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(Cl)c(OC(F)F)c3)nc21)N1CCC1
InChIInChI=1S/C17H14ClF2N5O2/c18-11-3-2-10(6-14(11)27-17(19)20)12-7-21-13-8-22-25(16(13)23-12)9-15(26)24-4-1-5-24/h2-3,6-8,17H,1,4-5,9H2
InChIKeyZFPJGIWSMISERJ-UHFFFAOYSA-N
XLogP2.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522669
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118523081
US11214563, Example 27
CID 155387007
US11214563, Example 16
CID 155387014
US11214563, Example 36
CID 155387017
US11214563, Example 35
CID 155387022
US11214563, Example 2
CID 155387030
US11214563, Example 18
CID 155387040
US11214563, Example 15
CID 155387042
US11214563, Example 17
CID 155387055
US11214563, Example 46
CID 155387057
6-(4-Chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 162753489

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone (CID 155387061) is 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone is O=C(Cn1ncc2ncc(-c3ccc(Cl)c(OC(F)F)c3)nc21)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone?
The InChIKey is ZFPJGIWSMISERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O2/c18-11-3-2-10(6-14(11)27-17(19)20)12-7-21-13-8-22-25(16(13)23-12)9-15(26)24-4-1-5-24/h2-3,6-8,17H,1,4-5,9H2.
What are the key properties of 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone?
1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone has a molecular weight of 393.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]ethanone is sourced from PubChem (CID 155387061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).