2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide

C21H20FN5O2S — CID 18292981

IUPAC2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C21H20FN5O2S/c1-12(2)27-20-14(9-24-27)8-16(10-23-20)26-21(28)19-13(3)25-18(30-19)11-29-17-6-4-15(22)5-7-17/h4-10,12H,11H2,1-3H3,(H,26,28)
InChIKeyDYILNLDWBQYLTM-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.75
Rot. Bonds6

About 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide

2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide (PubChem CID 18292981) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide
PubChem CID18292981
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C21H20FN5O2S/c1-12(2)27-20-14(9-24-27)8-16(10-23-20)26-21(28)19-13(3)25-18(30-19)11-29-17-6-4-15(22)5-7-17/h4-10,12H,11H2,1-3H3,(H,26,28)
InChIKeyDYILNLDWBQYLTM-UHFFFAOYSA-N
XLogP4.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide (CID 18292981) is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is DYILNLDWBQYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12(2)27-20-14(9-24-27)8-16(10-23-20)26-21(28)19-13(3)25-18(30-19)11-29-17-6-4-15(22)5-7-17/h4-10,12H,11H2,1-3H3,(H,26,28).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).