3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile

C22H16FN9 — CID 154666412

IUPAC3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile
SMILESCn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12
InChIInChI=1S/C22H16FN9/c1-31-16(8-10-27-31)17-19(15-7-4-5-13(11-24)18(15)23)28-22(25)21-20(17)29-32(30-21)12-14-6-2-3-9-26-14/h2-10H,12H2,1H3,(H2,25,28)
InChIKeyWDIMPXNTABEEDG-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.93
Rot. Bonds4

About 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile

3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile (PubChem CID 154666412) has the molecular formula C22H16FN9 and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile
PubChem CID154666412
Molecular FormulaC22H16FN9
Molecular Weight425.43 g/mol
Exact Mass425.15
IUPAC Name3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile
SMILESCn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12
InChIInChI=1S/C22H16FN9/c1-31-16(8-10-27-31)17-19(15-7-4-5-13(11-24)18(15)23)28-22(25)21-20(17)29-32(30-21)12-14-6-2-3-9-26-14/h2-10H,12H2,1H3,(H2,25,28)
InChIKeyWDIMPXNTABEEDG-UHFFFAOYSA-N
XLogP2.93
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile (CID 154666412) is 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile is Cn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12.
What is the InChIKey of 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile?
The InChIKey is WDIMPXNTABEEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN9/c1-31-16(8-10-27-31)17-19(15-7-4-5-13(11-24)18(15)23)28-22(25)21-20(17)29-32(30-21)12-14-6-2-3-9-26-14/h2-10H,12H2,1H3,(H2,25,28).
What are the key properties of 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile?
3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile has a molecular weight of 425.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-(2-methylpyrazol-3-yl)-2-(pyridin-2-ylmethyl)triazolo[4,5-c]pyridin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154666412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).