3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile

C21H20FN9 — CID 170762009

IUPAC3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile
SMILESCn1cc2cc(-c3nccc(C#N)c3N3CCC(F)(c4nncn4C)CC3)cnc2n1
InChIInChI=1S/C21H20FN9/c1-29-13-26-27-20(29)21(22)4-7-31(8-5-21)18-14(10-23)3-6-24-17(18)15-9-16-12-30(2)28-19(16)25-11-15/h3,6,9,11-13H,4-5,7-8H2,1-2H3
InChIKeySLFVEFOTJOWYHE-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.50
Rot. Bonds3

About 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile (PubChem CID 170762009) has the molecular formula C21H20FN9 and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile
PubChem CID170762009
Molecular FormulaC21H20FN9
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile
SMILESCn1cc2cc(-c3nccc(C#N)c3N3CCC(F)(c4nncn4C)CC3)cnc2n1
InChIInChI=1S/C21H20FN9/c1-29-13-26-27-20(29)21(22)4-7-31(8-5-21)18-14(10-23)3-6-24-17(18)15-9-16-12-30(2)28-19(16)25-11-15/h3,6,9,11-13H,4-5,7-8H2,1-2H3
InChIKeySLFVEFOTJOWYHE-UHFFFAOYSA-N
XLogP2.50
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile?
The IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile (CID 170762009) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile is Cn1cc2cc(-c3nccc(C#N)c3N3CCC(F)(c4nncn4C)CC3)cnc2n1.
What is the InChIKey of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile?
The InChIKey is SLFVEFOTJOWYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN9/c1-29-13-26-27-20(29)21(22)4-7-31(8-5-21)18-14(10-23)3-6-24-17(18)15-9-16-12-30(2)28-19(16)25-11-15/h3,6,9,11-13H,4-5,7-8H2,1-2H3.
What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile?
3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile has a molecular weight of 417.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 170762009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).