1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide

C20H17F4N7O2 — CID 167753075

IUPAC1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide
SMILESCc1nc2c(c(C)c1CNC(=O)c1nnn(-c3cccc(F)c3)c1C(F)(F)F)c(=O)[nH]n2C
InChIInChI=1S/C20H17F4N7O2/c1-9-13(10(2)26-17-14(9)18(32)28-30(17)3)8-25-19(33)15-16(20(22,23)24)31(29-27-15)12-6-4-5-11(21)7-12/h4-7H,8H2,1-3H3,(H,25,33)(H,28,32)
InChIKeyUJAKWXUTNVQGBM-UHFFFAOYSA-N
MW463.40 g/mol
LogP2.55
Rot. Bonds4

About 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide

1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide (PubChem CID 167753075) has the molecular formula C20H17F4N7O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide
PubChem CID167753075
Molecular FormulaC20H17F4N7O2
Molecular Weight463.40 g/mol
Exact Mass463.14
IUPAC Name1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide
SMILESCc1nc2c(c(C)c1CNC(=O)c1nnn(-c3cccc(F)c3)c1C(F)(F)F)c(=O)[nH]n2C
InChIInChI=1S/C20H17F4N7O2/c1-9-13(10(2)26-17-14(9)18(32)28-30(17)3)8-25-19(33)15-16(20(22,23)24)31(29-27-15)12-6-4-5-11(21)7-12/h4-7H,8H2,1-3H3,(H,25,33)(H,28,32)
InChIKeyUJAKWXUTNVQGBM-UHFFFAOYSA-N
XLogP2.55
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 119502155
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119507058
2-oxo-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167907099
1-(3-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
CID 119552344
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 111484183
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 120945697
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119525761
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 100635862
N-[3-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 119438546
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide (CID 167753075) is 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide is Cc1nc2c(c(C)c1CNC(=O)c1nnn(-c3cccc(F)c3)c1C(F)(F)F)c(=O)[nH]n2C.
What is the InChIKey of 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is UJAKWXUTNVQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N7O2/c1-9-13(10(2)26-17-14(9)18(32)28-30(17)3)8-25-19(33)15-16(20(22,23)24)31(29-27-15)12-6-4-5-11(21)7-12/h4-7H,8H2,1-3H3,(H,25,33)(H,28,32).
What are the key properties of 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide?
1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 463.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 167753075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).