3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C20H14F3N5O2S — CID 163235521

IUPAC3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc4ccsc34)c(Nc3cccc(F)c3OC(F)F)c21
InChIInChI=1S/C20H14F3N5O2S/c21-11-2-1-3-12(17(11)30-20(22)23)26-15-14(27-28-8-7-25-19(29)16(15)28)10-4-6-24-13-5-9-31-18(10)13/h1-6,9,20,26H,7-8H2,(H,25,29)
InChIKeyMYQPKOBFLQARBJ-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.39
Rot. Bonds5

About 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163235521) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163235521
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC Name3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc4ccsc34)c(Nc3cccc(F)c3OC(F)F)c21
InChIInChI=1S/C20H14F3N5O2S/c21-11-2-1-3-12(17(11)30-20(22)23)26-15-14(27-28-8-7-25-19(29)16(15)28)10-4-6-24-13-5-9-31-18(10)13/h1-6,9,20,26H,7-8H2,(H,25,29)
InChIKeyMYQPKOBFLQARBJ-UHFFFAOYSA-N
XLogP4.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(7-(2-fluoro-4-(1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)-N-(2-methoxyethyl)nicotinamide
CID 46888812
(7S)-3-(3-fluoro-2-methoxyanilino)-7-methyl-2-([1,2]thiazolo[4,5-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235407
US10000507, Example 13
CID 130205106
1-(2-methoxyphenyl)-5-(pyridin-2-yl)-N-[1-(thiophen-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
CID 71793950
US20260091026, Example 114
CID 178265828
N-(3-amino-4,4,4-trifluorobutyl)-4-(4-methoxy-6-phenylpyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
CID 58386007
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(4-fluorophenyl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide
CID 58386032
6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 59684944
N-[4-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 59684946
5-amino-N-[[5-(difluoromethoxy)pyridin-2-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777327
2,5-dimethyl-N-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 132054606
7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenoxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]thieno[3,2-b]pyridine-5-carboxamide
CID 141710898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163235521) is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc4ccsc34)c(Nc3cccc(F)c3OC(F)F)c21.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is MYQPKOBFLQARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c21-11-2-1-3-12(17(11)30-20(22)23)26-15-14(27-28-8-7-25-19(29)16(15)28)10-4-6-24-13-5-9-31-18(10)13/h1-6,9,20,26H,7-8H2,(H,25,29).
What are the key properties of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 445.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-thieno[3,2-b]pyridin-7-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163235521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).