N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C23H21Cl2F3N6O — CID 19503736

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)c2n1
InChIInChI=1S/C23H21Cl2F3N6O/c1-11-7-16(23(26,27)28)20-12(2)31-34(22(20)29-11)10-19(35)30-21-13(3)32-33(14(21)4)9-15-5-6-17(24)18(25)8-15/h5-8H,9-10H2,1-4H3,(H,30,35)
InChIKeyKOEDDWWMCRDKJZ-UHFFFAOYSA-N
MW525.36 g/mol
LogP5.87
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19503736) has the molecular formula C23H21Cl2F3N6O and a molecular weight of 525.36 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19503736
Molecular FormulaC23H21Cl2F3N6O
Molecular Weight525.36 g/mol
Exact Mass524.11
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)c2n1
InChIInChI=1S/C23H21Cl2F3N6O/c1-11-7-16(23(26,27)28)20-12(2)31-34(22(20)29-11)10-19(35)30-21-13(3)32-33(14(21)4)9-15-5-6-17(24)18(25)8-15/h5-8H,9-10H2,1-4H3,(H,30,35)
InChIKeyKOEDDWWMCRDKJZ-UHFFFAOYSA-N
XLogP5.87
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503944
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503785
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503995
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503718
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19497277
N-(3,5-dichloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503741
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19503515
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19503993
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497248
N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503778
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19503736) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)c2n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is KOEDDWWMCRDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N6O/c1-11-7-16(23(26,27)28)20-12(2)31-34(22(20)29-11)10-19(35)30-21-13(3)32-33(14(21)4)9-15-5-6-17(24)18(25)8-15/h5-8H,9-10H2,1-4H3,(H,30,35).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 525.36 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19503736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).