4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H25F3N6O2 — CID 126741734

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C28H25F3N6O2/c1-16(2)25-24-21(18-6-7-23(33-15-18)36-10-8-17(14-32)9-11-36)13-22(27(38)39)34-26(24)37(35-25)20-5-3-4-19(12-20)28(29,30)31/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,38,39)
InChIKeyXTFANUHRFOYEHK-UHFFFAOYSA-N
MW534.54 g/mol
LogP6.06
Rot. Bonds5

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741734) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741734
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C28H25F3N6O2/c1-16(2)25-24-21(18-6-7-23(33-15-18)36-10-8-17(14-32)9-11-36)13-22(27(38)39)34-26(24)37(35-25)20-5-3-4-19(12-20)28(29,30)31/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,38,39)
InChIKeyXTFANUHRFOYEHK-UHFFFAOYSA-N
XLogP6.06
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741734) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(C(F)(F)F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12.
What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is XTFANUHRFOYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-16(2)25-24-21(18-6-7-23(33-15-18)36-10-8-17(14-32)9-11-36)13-22(27(38)39)34-26(24)37(35-25)20-5-3-4-19(12-20)28(29,30)31/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,38,39).
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 534.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).