N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

C17H18BrF3N6O — CID 19503956

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1
InChIInChI=1S/C17H18BrF3N6O/c1-9-5-11(17(19,20)21)15-10(2)24-27(16(15)23-9)8-14(28)25(3)7-13-12(18)6-22-26(13)4/h5-6H,7-8H2,1-4H3
InChIKeyCBODVUASIYQYLE-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.22
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (PubChem CID 19503956) has the molecular formula C17H18BrF3N6O and a molecular weight of 459.27 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
PubChem CID19503956
Molecular FormulaC17H18BrF3N6O
Molecular Weight459.27 g/mol
Exact Mass458.07
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1
InChIInChI=1S/C17H18BrF3N6O/c1-9-5-11(17(19,20)21)15-10(2)24-27(16(15)23-9)8-14(28)25(3)7-13-12(18)6-22-26(13)4/h5-6H,7-8H2,1-4H3
InChIKeyCBODVUASIYQYLE-UHFFFAOYSA-N
XLogP3.22
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
CID 19497472
N-butan-2-yl-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503831
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19458493
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19503935
3-bromo-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441160
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
N-(3,5-dichloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503741
N,N-dicyclohexyl-2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19505658
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278198
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470180

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (CID 19503956) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The InChIKey is CBODVUASIYQYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N6O/c1-9-5-11(17(19,20)21)15-10(2)24-27(16(15)23-9)8-14(28)25(3)7-13-12(18)6-22-26(13)4/h5-6H,7-8H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide has a molecular weight of 459.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is sourced from PubChem (CID 19503956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).