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

C18H17F3N4O3S — CID 19503821

IUPACmethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C18H17F3N4O3S/c1-8-5-12(18(19,20)21)14-10(3)24-25(15(14)22-8)7-13(26)23-16-11(17(27)28-4)6-9(2)29-16/h5-6H,7H2,1-4H3,(H,23,26)
InChIKeyIEWHXKUIHHTGCS-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.86
Rot. Bonds4

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

methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19503821) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19503821
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Namemethyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C18H17F3N4O3S/c1-8-5-12(18(19,20)21)14-10(3)24-25(15(14)22-8)7-13(26)23-16-11(17(27)28-4)6-9(2)29-16/h5-6H,7H2,1-4H3,(H,23,26)
InChIKeyIEWHXKUIHHTGCS-UHFFFAOYSA-N
XLogP3.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-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]-5-methylthiophene-3-carboxylate (CID 19503821) is methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-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]-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]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21.
What is the InChIKey of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is IEWHXKUIHHTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-8-5-12(18(19,20)21)14-10(3)24-25(15(14)22-8)7-13(26)23-16-11(17(27)28-4)6-9(2)29-16/h5-6H,7H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 3.86, 4 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]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19503821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).