1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone

C18H18F3N5O2 — CID 156566542

IUPAC1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone
SMILESCC(=O)c1nn(CC(C)(C)C)c2cnc(-c3cnc(OC(F)(F)F)nc3)cc12
InChIInChI=1S/C18H18F3N5O2/c1-10(27)15-12-5-13(11-6-23-16(24-7-11)28-18(19,20)21)22-8-14(12)26(25-15)9-17(2,3)4/h5-8H,9H2,1-4H3
InChIKeyVXHQNWNBZMOZDM-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.04
Rot. Bonds4

About 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone

1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone (PubChem CID 156566542) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone
PubChem CID156566542
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone
SMILESCC(=O)c1nn(CC(C)(C)C)c2cnc(-c3cnc(OC(F)(F)F)nc3)cc12
InChIInChI=1S/C18H18F3N5O2/c1-10(27)15-12-5-13(11-6-23-16(24-7-11)28-18(19,20)21)22-8-14(12)26(25-15)9-17(2,3)4/h5-8H,9H2,1-4H3
InChIKeyVXHQNWNBZMOZDM-UHFFFAOYSA-N
XLogP4.04
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
1-[1-(2,2-dimethylpropyl)-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-3-yl]ethanone
CID 167316617
(3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170081289
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 142420428
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
CID 135317873
1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
CID 166767189
(Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one
CID 146435460
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 137462274
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 146435642
(2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 174372009
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone (CID 156566542) is 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone is CC(=O)c1nn(CC(C)(C)C)c2cnc(-c3cnc(OC(F)(F)F)nc3)cc12.
What is the InChIKey of 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone?
The InChIKey is VXHQNWNBZMOZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10(27)15-12-5-13(11-6-23-16(24-7-11)28-18(19,20)21)22-8-14(12)26(25-15)9-17(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone?
1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone has a molecular weight of 393.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 156566542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).