5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide

C33H25F5N14O — CID 159890629

IUPAC5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide
SMILESNc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.O=C(CC(F)(F)F)Nc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C18H13F4N7O.C15H12FN7/c19-12-6-2-1-4-10(12)9-29-16-11(5-3-7-23-16)14(28-29)15-25-17(27-26-15)24-13(30)8-18(20,21)22;16-11-6-2-1-4-9(11)8-23-14-10(5-3-7-18-14)12(22-23)13-19-15(17)21-20-13/h1-7H,8-9H2,(H2,24,25,26,27,30);1-7H,8H2,(H3,17,19,20,21)
InChIKeyNURZOHCVVGOHDU-UHFFFAOYSA-N
MW728.65 g/mol
LogP5.28
Rot. Bonds8

About 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide

5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 159890629) has the molecular formula C33H25F5N14O and a molecular weight of 728.65 g/mol. Its IUPAC name is 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID159890629
Molecular FormulaC33H25F5N14O
Molecular Weight728.65 g/mol
Exact Mass728.23
IUPAC Name5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide
SMILESNc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.O=C(CC(F)(F)F)Nc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C18H13F4N7O.C15H12FN7/c19-12-6-2-1-4-10(12)9-29-16-11(5-3-7-23-16)14(28-29)15-25-17(27-26-15)24-13(30)8-18(20,21)22;16-11-6-2-1-4-9(11)8-23-14-10(5-3-7-18-14)12(22-23)13-19-15(17)21-20-13/h1-7H,8-9H2,(H2,24,25,26,27,30);1-7H,8H2,(H3,17,19,20,21)
InChIKeyNURZOHCVVGOHDU-UHFFFAOYSA-N
XLogP5.28
TPSA199.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.65
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
Plk4-IN-4
CID 168279678
[(1S,5R)-3-[10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136240948
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57384871
1-[(2-methylpyrimidin-5-yl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazolo[3,4-b]pyridine
CID 57396346
3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 68353938
6-N-[(2,4-difluorophenyl)methyl]-1-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168269057
1-cyclohexyl-6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168272333
6-N-[(2,4-difluorophenyl)methyl]-1-(oxan-4-yl)-4-N-(5-phenyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168289138
N-(6-(1-(1-((1H-pyrazol-3-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538627
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1H-pyrazole-4-carboxamide
CID 118538940

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide (CID 159890629) is 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide is Nc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.O=C(CC(F)(F)F)Nc1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.
What is the InChIKey of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is NURZOHCVVGOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N7O.C15H12FN7/c19-12-6-2-1-4-10(12)9-29-16-11(5-3-7-23-16)14(28-29)15-25-17(27-26-15)24-13(30)8-18(20,21)22;16-11-6-2-1-4-9(11)8-23-14-10(5-3-7-18-14)12(22-23)13-19-15(17)21-20-13/h1-7H,8-9H2,(H2,24,25,26,27,30);1-7H,8H2,(H3,17,19,20,21).
What are the key properties of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide?
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 728.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-amine;3,3,3-trifluoro-N-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 159890629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).