2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one

C20H21F2N5O2 — CID 110234161

IUPAC2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1F)C(=O)N1CCCC(c2nn(C)c3nccnc23)C1
InChIInChI=1S/C20H21F2N5O2/c1-12(29-16-6-5-14(21)10-15(16)22)20(28)27-9-3-4-13(11-27)17-18-19(26(2)25-17)24-8-7-23-18/h5-8,10,12-13H,3-4,9,11H2,1-2H3
InChIKeyYPYZLRADMFIHPO-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.82
Rot. Bonds4

About 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one

2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 110234161) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID110234161
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1F)C(=O)N1CCCC(c2nn(C)c3nccnc23)C1
InChIInChI=1S/C20H21F2N5O2/c1-12(29-16-6-5-14(21)10-15(16)22)20(28)27-9-3-4-13(11-27)17-18-19(26(2)25-17)24-8-7-23-18/h5-8,10,12-13H,3-4,9,11H2,1-2H3
InChIKeyYPYZLRADMFIHPO-UHFFFAOYSA-N
XLogP2.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234151
2-methyl-1-[(3S)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92552953
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 92550953
(2-methoxyphenyl)-[(3R)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51587835
(2,3-dimethoxyphenyl)-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110236539
(2R)-2-(2,4-difluorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 39891493
2-cyclohexyl-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110243927
3-cyclopentyl-1-[(3R)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92566333
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146381
(3,5-difluorophenyl)-[4-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95853462

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (CID 110234161) is 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is CC(Oc1ccc(F)cc1F)C(=O)N1CCCC(c2nn(C)c3nccnc23)C1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YPYZLRADMFIHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12(29-16-6-5-14(21)10-15(16)22)20(28)27-9-3-4-13(11-27)17-18-19(26(2)25-17)24-8-7-23-18/h5-8,10,12-13H,3-4,9,11H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 401.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110234161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).