2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

C20H21F3N4O2 — CID 135308331

IUPAC2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)7-4-2-1-3-5-9-27-18-13-25-17(11-15(18)12-26-27)16-10-14(19(28)29)6-8-24-16/h6,8,10-13H,1-5,7,9H2,(H,28,29)
InChIKeyDVAYAVSQNWIQKE-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.09
Rot. Bonds9

About 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (PubChem CID 135308331) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
PubChem CID135308331
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)7-4-2-1-3-5-9-27-18-13-25-17(11-15(18)12-26-27)16-10-14(19(28)29)6-8-24-16/h6,8,10-13H,1-5,7,9H2,(H,28,29)
InChIKeyDVAYAVSQNWIQKE-UHFFFAOYSA-N
XLogP5.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (CID 135308331) is 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc3cnn(CCCCCCCC(F)(F)F)c3cn2)c1.
What is the InChIKey of 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The InChIKey is DVAYAVSQNWIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)7-4-2-1-3-5-9-27-18-13-25-17(11-15(18)12-26-27)16-10-14(19(28)29)6-8-24-16/h6,8,10-13H,1-5,7,9H2,(H,28,29).
What are the key properties of 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8,8,8-trifluorooctyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135308331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).