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

C21H18FN5O2S — CID 163235576

IUPAC3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc3cc(C)sc23)nn2c1C(=O)NCC2
InChIInChI=1S/C21H18FN5O2S/c1-11-10-15-20(30-11)12(6-7-23-15)16-17(18-21(28)24-8-9-27(18)26-16)25-14-5-3-4-13(22)19(14)29-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28)
InChIKeyXROXYTSKWHRJPC-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.10
Rot. Bonds4

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

3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163235576) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[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-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163235576
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc3cc(C)sc23)nn2c1C(=O)NCC2
InChIInChI=1S/C21H18FN5O2S/c1-11-10-15-20(30-11)12(6-7-23-15)16-17(18-21(28)24-8-9-27(18)26-16)25-14-5-3-4-13(22)19(14)29-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28)
InChIKeyXROXYTSKWHRJPC-UHFFFAOYSA-N
XLogP4.10
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[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-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163235576) is 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[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-methylthieno[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-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1c(F)cccc1Nc1c(-c2ccnc3cc(C)sc23)nn2c1C(=O)NCC2.
What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XROXYTSKWHRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-11-10-15-20(30-11)12(6-7-23-15)16-17(18-21(28)24-8-9-27(18)26-16)25-14-5-3-4-13(22)19(14)29-2/h3-7,10,25H,8-9H2,1-2H3,(H,24,28).
What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 423.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyanilino)-2-(2-methylthieno[3,2-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163235576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).