methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate

C21H20F2N6O3S — CID 19503577

IUPACmethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3cnn(C)c3)nc21
InChIInChI=1S/C21H20F2N6O3S/c1-10-5-14(21(31)32-4)20(33-10)26-16(30)9-29-19-17(11(2)27-29)13(18(22)23)6-15(25-19)12-7-24-28(3)8-12/h5-8,18H,9H2,1-4H3,(H,26,30)
InChIKeyMEZLRFMYDQCTBY-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.87
Rot. Bonds6

About methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19503577) has the molecular formula C21H20F2N6O3S and a molecular weight of 474.49 g/mol. Its IUPAC name is methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19503577
Molecular FormulaC21H20F2N6O3S
Molecular Weight474.49 g/mol
Exact Mass474.13
IUPAC Namemethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3cnn(C)c3)nc21
InChIInChI=1S/C21H20F2N6O3S/c1-10-5-14(21(31)32-4)20(33-10)26-16(30)9-29-19-17(11(2)27-29)13(18(22)23)6-15(25-19)12-7-24-28(3)8-12/h5-8,18H,9H2,1-4H3,(H,26,30)
InChIKeyMEZLRFMYDQCTBY-UHFFFAOYSA-N
XLogP3.87
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
Diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 1110905
methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1093927
Ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 122604085
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Ethyl 6-methyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122971
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093928
Methyl 5-carbamoyl-2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 1766288
Isopropyl 4,5-dimethyl-2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 1023171
Methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19503577) is methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3cnn(C)c3)nc21.
What is the InChIKey of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is MEZLRFMYDQCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3S/c1-10-5-14(21(31)32-4)20(33-10)26-16(30)9-29-19-17(11(2)27-29)13(18(22)23)6-15(25-19)12-7-24-28(3)8-12/h5-8,18H,9H2,1-4H3,(H,26,30).
What are the key properties of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).