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

C26H22ClFN6O2 — CID 19481981

IUPACN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C26H22ClFN6O2/c1-16-4-3-5-18(10-16)21-8-9-29-26-25(21)17(2)32-34(26)14-24(35)31-20-12-30-33(13-20)15-36-23-7-6-19(28)11-22(23)27/h3-13H,14-15H2,1-2H3,(H,31,35)
InChIKeyMPYNSKOIMKQJSC-UHFFFAOYSA-N
MW504.95 g/mol
LogP5.38
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19481981) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19481981
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C26H22ClFN6O2/c1-16-4-3-5-18(10-16)21-8-9-29-26-25(21)17(2)32-34(26)14-24(35)31-20-12-30-33(13-20)15-36-23-7-6-19(28)11-22(23)27/h3-13H,14-15H2,1-2H3,(H,31,35)
InChIKeyMPYNSKOIMKQJSC-UHFFFAOYSA-N
XLogP5.38
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19481981) is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is MPYNSKOIMKQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-16-4-3-5-18(10-16)21-8-9-29-26-25(21)17(2)32-34(26)14-24(35)31-20-12-30-33(13-20)15-36-23-7-6-19(28)11-22(23)27/h3-13H,14-15H2,1-2H3,(H,31,35).
What are the key properties of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 504.95 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).