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

C20H21F3N4O3S — CID 19505636

IUPACmethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1C(=O)OC
InChIInChI=1S/C20H21F3N4O3S/c1-6-12-11(4)31-18(16(12)19(29)30-5)25-14(28)8-27-17-15(10(3)26-27)13(20(21,22)23)7-9(2)24-17/h7H,6,8H2,1-5H3,(H,25,28)
InChIKeyWGBKSLVVUIFAIV-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.42
Rot. Bonds5

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

methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 19505636) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID19505636
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Namemethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1C(=O)OC
InChIInChI=1S/C20H21F3N4O3S/c1-6-12-11(4)31-18(16(12)19(29)30-5)25-14(28)8-27-17-15(10(3)26-27)13(20(21,22)23)7-9(2)24-17/h7H,6,8H2,1-5H3,(H,25,28)
InChIKeyWGBKSLVVUIFAIV-UHFFFAOYSA-N
XLogP4.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,5-Dimethyl-2-[(5-thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-amino]-thiophene-3-carboxylic acid ethyl ester
CID 5095686
Ethyl 4,5-dimethyl-2-({[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 2972441
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
2-Ethyl 4-propan-2-yl 5-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 3336262
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
Ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2094413
Methyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2514026
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
Dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1111206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 19505636) is methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is WGBKSLVVUIFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-6-12-11(4)31-18(16(12)19(29)30-5)25-14(28)8-27-17-15(10(3)26-27)13(20(21,22)23)7-9(2)24-17/h7H,6,8H2,1-5H3,(H,25,28).
What are the key properties of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19505636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).