N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C26H21Cl2FN6O — CID 19481970

IUPACN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1
InChIInChI=1S/C26H21Cl2FN6O/c1-15-4-3-5-17(10-15)20-8-9-30-26-24(20)16(2)32-35(26)14-23(36)31-25-22(28)13-34(33-25)12-18-6-7-19(29)11-21(18)27/h3-11,13H,12,14H2,1-2H3,(H,31,33,36)
InChIKeyBKQIGCSBAHOCOO-UHFFFAOYSA-N
MW523.40 g/mol
LogP6.04
Rot. Bonds6

About N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19481970) has the molecular formula C26H21Cl2FN6O and a molecular weight of 523.40 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19481970
Molecular FormulaC26H21Cl2FN6O
Molecular Weight523.40 g/mol
Exact Mass522.11
IUPAC NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1
InChIInChI=1S/C26H21Cl2FN6O/c1-15-4-3-5-17(10-15)20-8-9-30-26-24(20)16(2)32-35(26)14-23(36)31-25-22(28)13-34(33-25)12-18-6-7-19(29)11-21(18)27/h3-11,13H,12,14H2,1-2H3,(H,31,33,36)
InChIKeyBKQIGCSBAHOCOO-UHFFFAOYSA-N
XLogP6.04
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485065
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485052
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506098
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482218
N-(3,5-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470273
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470120
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482262
2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19470322
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487473
N-(3,4-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470323
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487366

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19481970) is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1.
What is the InChIKey of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is BKQIGCSBAHOCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O/c1-15-4-3-5-17(10-15)20-8-9-30-26-24(20)16(2)32-35(26)14-23(36)31-25-22(28)13-34(33-25)12-18-6-7-19(29)11-21(18)27/h3-11,13H,12,14H2,1-2H3,(H,31,33,36).
What are the key properties of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 523.40 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19481970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).