N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C22H16ClF3N4O — CID 19487512

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2nccc(-c3ccccc3)c12
InChIInChI=1S/C22H16ClF3N4O/c1-13-20-16(14-5-3-2-4-6-14)9-10-27-21(20)30(29-13)12-19(31)28-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,12H2,1H3,(H,28,31)
InChIKeyCAWFEXVRDIYEQN-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.72
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19487512) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
PubChem CID19487512
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2nccc(-c3ccccc3)c12
InChIInChI=1S/C22H16ClF3N4O/c1-13-20-16(14-5-3-2-4-6-14)9-10-27-21(20)30(29-13)12-19(31)28-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,12H2,1H3,(H,28,31)
InChIKeyCAWFEXVRDIYEQN-UHFFFAOYSA-N
XLogP5.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482021
2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19470281
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19484881
2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 19487510
N-(3,4-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470323
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481818
N-(3,5-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470273
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489246
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487515
N-(4-acetamidophenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505966
N-(3,4-dichlorophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501628
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19487512) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2nccc(-c3ccccc3)c12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The InChIKey is CAWFEXVRDIYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-13-20-16(14-5-3-2-4-6-14)9-10-27-21(20)30(29-13)12-19(31)28-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,12H2,1H3,(H,28,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 444.84 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19487512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).