N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

C19H19F3N6 — CID 44624737

IUPACN-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1ccc(NC2CN3CCC2CC3)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C19H19F3N6/c20-19(21,22)13-3-4-15(24-14-10-28-8-5-11(14)6-9-28)25-17(13)16-12-2-1-7-23-18(12)27-26-16/h1-4,7,11,14H,5-6,8-10H2,(H,24,25)(H,23,26,27)
InChIKeyXTIGJTZSHNLCMO-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.54
Rot. Bonds3

About N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 44624737) has the molecular formula C19H19F3N6 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID44624737
Molecular FormulaC19H19F3N6
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC NameN-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1ccc(NC2CN3CCC2CC3)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C19H19F3N6/c20-19(21,22)13-3-4-15(24-14-10-28-8-5-11(14)6-9-28)25-17(13)16-12-2-1-7-23-18(12)27-26-16/h1-4,7,11,14H,5-6,8-10H2,(H,24,25)(H,23,26,27)
InChIKeyXTIGJTZSHNLCMO-UHFFFAOYSA-N
XLogP3.54
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 44624737) is N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1ccc(NC2CN3CCC2CC3)nc1-c1[nH]nc2ncccc12.
What is the InChIKey of N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XTIGJTZSHNLCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6/c20-19(21,22)13-3-4-15(24-14-10-28-8-5-11(14)6-9-28)25-17(13)16-12-2-1-7-23-18(12)27-26-16/h1-4,7,11,14H,5-6,8-10H2,(H,24,25)(H,23,26,27).
What are the key properties of N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 388.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 44624737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).