1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

C21H23F3N4O2S — CID 46950912

IUPAC1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C21H23F3N4O2S/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29)
InChIKeyIWXVHRDRLVQNKN-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.80
Rot. Bonds4

About 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 46950912) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID46950912
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C21H23F3N4O2S/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29)
InChIKeyIWXVHRDRLVQNKN-UHFFFAOYSA-N
XLogP4.80
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (CID 46950912) is 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is CCC(C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4cccs4)CC3)cc(C(F)(F)F)nc21.
What is the InChIKey of 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is IWXVHRDRLVQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29).
What are the key properties of 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 452.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 46950912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).