2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

C18H17F3N4O2 — CID 135308434

IUPAC2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)5-2-1-3-7-25-16-11-23-15(9-13(16)10-24-25)14-8-12(17(26)27)4-6-22-14/h4,6,8-11H,1-3,5,7H2,(H,26,27)
InChIKeyMXWNOIGFABMWAK-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.31
Rot. Bonds7

About 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid

2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (PubChem CID 135308434) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
PubChem CID135308434
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3cnn(CCCCCC(F)(F)F)c3cn2)c1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)5-2-1-3-7-25-16-11-23-15(9-13(16)10-24-25)14-8-12(17(26)27)4-6-22-14/h4,6,8-11H,1-3,5,7H2,(H,26,27)
InChIKeyMXWNOIGFABMWAK-UHFFFAOYSA-N
XLogP4.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.31
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-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid (CID 135308434) is 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc3cnn(CCCCCC(F)(F)F)c3cn2)c1.
What is the InChIKey of 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The InChIKey is MXWNOIGFABMWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)5-2-1-3-7-25-16-11-23-15(9-13(16)10-24-25)14-8-12(17(26)27)4-6-22-14/h4,6,8-11H,1-3,5,7H2,(H,26,27).
What are the key properties of 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid?
2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid has a molecular weight of 378.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,6,6-trifluorohexyl)pyrazolo[3,4-c]pyridin-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135308434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).