N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

C21H15F3N8 — CID 146291292

IUPACN-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2cn(-c3ccc(-n4ncc5ncccc54)cc3)nn2)ccn1
InChIInChI=1S/C21H15F3N8/c22-21(23,24)20-10-14(7-9-26-20)27-11-15-13-31(30-29-15)16-3-5-17(6-4-16)32-19-2-1-8-25-18(19)12-28-32/h1-10,12-13H,11H2,(H,26,27)
InChIKeyKGLQXKGSYWDUCN-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.03
Rot. Bonds5

About N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 146291292) has the molecular formula C21H15F3N8 and a molecular weight of 436.40 g/mol. Its IUPAC name is N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID146291292
Molecular FormulaC21H15F3N8
Molecular Weight436.40 g/mol
Exact Mass436.14
IUPAC NameN-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2cn(-c3ccc(-n4ncc5ncccc54)cc3)nn2)ccn1
InChIInChI=1S/C21H15F3N8/c22-21(23,24)20-10-14(7-9-26-20)27-11-15-13-31(30-29-15)16-3-5-17(6-4-16)32-19-2-1-8-25-18(19)12-28-32/h1-10,12-13H,11H2,(H,26,27)
InChIKeyKGLQXKGSYWDUCN-UHFFFAOYSA-N
XLogP4.03
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 146291292) is N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is FC(F)(F)c1cc(NCc2cn(-c3ccc(-n4ncc5ncccc54)cc3)nn2)ccn1.
What is the InChIKey of N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is KGLQXKGSYWDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8/c22-21(23,24)20-10-14(7-9-26-20)27-11-15-13-31(30-29-15)16-3-5-17(6-4-16)32-19-2-1-8-25-18(19)12-28-32/h1-10,12-13H,11H2,(H,26,27).
What are the key properties of N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 436.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-pyrazolo[4,5-b]pyridin-1-ylphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146291292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).