2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

C22H25F3N4O2 — CID 135308415

IUPAC2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)9-6-4-2-1-3-5-7-11-29-20-15-27-19(13-17(20)14-28-29)18-12-16(21(30)31)8-10-26-18/h8,10,12-15H,1-7,9,11H2,(H,30,31)
InChIKeyPKGKBICYVVDYSE-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.87
Rot. Bonds11

About 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (PubChem CID 135308415) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
PubChem CID135308415
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)9-6-4-2-1-3-5-7-11-29-20-15-27-19(13-17(20)14-28-29)18-12-16(21(30)31)8-10-26-18/h8,10,12-15H,1-7,9,11H2,(H,30,31)
InChIKeyPKGKBICYVVDYSE-UHFFFAOYSA-N
XLogP5.87
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.87
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-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (CID 135308415) is 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc3cnn(CCCCCCCCCC(F)(F)F)c3cn2)c1.
What is the InChIKey of 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The InChIKey is PKGKBICYVVDYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)9-6-4-2-1-3-5-7-11-29-20-15-27-19(13-17(20)14-28-29)18-12-16(21(30)31)8-10-26-18/h8,10,12-15H,1-7,9,11H2,(H,30,31).
What are the key properties of 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(10,10,10-trifluorodecyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135308415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).