methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate

C22H19FN4O3S — CID 19484999

IUPACmethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C22H19FN4O3S/c1-12-10-17(22(29)30-3)21(31-12)25-18(28)11-27-20-19(13(2)26-27)16(8-9-24-20)14-4-6-15(23)7-5-14/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyJNYVSLILDIMKHE-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.34
Rot. Bonds5

About methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19484999) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19484999
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C22H19FN4O3S/c1-12-10-17(22(29)30-3)21(31-12)25-18(28)11-27-20-19(13(2)26-27)16(8-9-24-20)14-4-6-15(23)7-5-14/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeyJNYVSLILDIMKHE-UHFFFAOYSA-N
XLogP4.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19484999) is methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21.
What is the InChIKey of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is JNYVSLILDIMKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-12-10-17(22(29)30-3)21(31-12)25-18(28)11-27-20-19(13(2)26-27)16(8-9-24-20)14-4-6-15(23)7-5-14/h4-10H,11H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19484999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).