3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H18FN5O3S — CID 163235506

IUPAC3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cc2nccc(-c3nn4c(c3Nc3cccc(F)c3OC)C(=O)NCC4)c2s1
InChIInChI=1S/C21H18FN5O3S/c1-29-15-10-14-20(31-15)11(6-7-23-14)16-17(18-21(28)24-8-9-27(18)26-16)25-13-5-3-4-12(22)19(13)30-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28)
InChIKeyXUYLQVMDLSIRNC-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.80
Rot. Bonds5

About 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163235506) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163235506
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cc2nccc(-c3nn4c(c3Nc3cccc(F)c3OC)C(=O)NCC4)c2s1
InChIInChI=1S/C21H18FN5O3S/c1-29-15-10-14-20(31-15)11(6-7-23-14)16-17(18-21(28)24-8-9-27(18)26-16)25-13-5-3-4-12(22)19(13)30-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28)
InChIKeyXUYLQVMDLSIRNC-UHFFFAOYSA-N
XLogP3.80
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one with MolForge

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Related Compounds

N-(4-(2-(4-(dimethylcarbamoyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46888808
6-(7-(2-fluoro-4-(1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)-N,N-dimethylnicotinamide
CID 46888811
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
N-(4-(2-(4-((2-(dimethylamino)ethyl)(methyl)carbamoyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46888809
5-amino-N-[1-(5-methoxy-3-pyridinyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137646286
US9822124, Example 57
CID 118644368
7-(4-Fluorophenyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155566841
(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 12
CID 117901755
US10000507, Example 13
CID 130205106
5-methoxy-2-methyl-N-[[5-[4-(trifluoromethoxy)phenyl]-2-thienyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155537190
1-(2-methoxyphenyl)-5-(pyridin-2-yl)-N-[1-(thiophen-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
CID 71793950

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163235506) is 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1cc2nccc(-c3nn4c(c3Nc3cccc(F)c3OC)C(=O)NCC4)c2s1.
What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XUYLQVMDLSIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-29-15-10-14-20(31-15)11(6-7-23-14)16-17(18-21(28)24-8-9-27(18)26-16)25-13-5-3-4-12(22)19(13)30-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28).
What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 439.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyanilino)-2-(2-methoxythieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163235506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).