3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C20H20FN7O — CID 169422213

IUPAC3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC(C)n1cnnc1CN(C)C(=O)c1cc(F)cc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C20H20FN7O/c1-12(2)28-11-24-25-18(28)10-27(3)20(29)14-6-13(7-15(21)8-14)16-4-5-22-19-17(16)9-23-26-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,26)
InChIKeyDYGGSNOBIWLZGV-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.21
Rot. Bonds5

About 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 169422213) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID169422213
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC(C)n1cnnc1CN(C)C(=O)c1cc(F)cc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C20H20FN7O/c1-12(2)28-11-24-25-18(28)10-27(3)20(29)14-6-13(7-15(21)8-14)16-4-5-22-19-17(16)9-23-26-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,26)
InChIKeyDYGGSNOBIWLZGV-UHFFFAOYSA-N
XLogP3.21
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 169422213) is 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is CC(C)n1cnnc1CN(C)C(=O)c1cc(F)cc(-c2ccnc3[nH]ncc23)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is DYGGSNOBIWLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-12(2)28-11-24-25-18(28)10-27(3)20(29)14-6-13(7-15(21)8-14)16-4-5-22-19-17(16)9-23-26-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,26).
What are the key properties of 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 393.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 169422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).