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

C20H19F3N4O3S — CID 19505765

IUPACmethyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)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)F)cc(C3CC3)nc21
InChIInChI=1S/C20H19F3N4O3S/c1-9-6-12(19(29)30-3)18(31-9)25-15(28)8-27-17-16(10(2)26-27)13(20(21,22)23)7-14(24-17)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,25,28)
InChIKeyQHJOGNWFTJTIIW-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.43
Rot. Bonds5

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

methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19505765) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19505765
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Namemethyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)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)F)cc(C3CC3)nc21
InChIInChI=1S/C20H19F3N4O3S/c1-9-6-12(19(29)30-3)18(31-9)25-15(28)8-27-17-16(10(2)26-27)13(20(21,22)23)7-14(24-17)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,25,28)
InChIKeyQHJOGNWFTJTIIW-UHFFFAOYSA-N
XLogP4.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19505765) is methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)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)F)cc(C3CC3)nc21.
What is the InChIKey of methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QHJOGNWFTJTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-9-6-12(19(29)30-3)18(31-9)25-15(28)8-27-17-16(10(2)26-27)13(20(21,22)23)7-14(24-17)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).