2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide

C24H22ClFN4O2 — CID 50791664

IUPAC2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1c(Cl)cccc1-n1nc(C)c2c(C)cc(OCC(=O)NCc3ccc(F)cc3)nc21
InChIInChI=1S/C24H22ClFN4O2/c1-14-11-22(32-13-21(31)27-12-17-7-9-18(26)10-8-17)28-24-23(14)16(3)29-30(24)20-6-4-5-19(25)15(20)2/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeyAIIPPBJQTANSQE-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.83
Rot. Bonds6

About 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide

2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 50791664) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID50791664
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1c(Cl)cccc1-n1nc(C)c2c(C)cc(OCC(=O)NCc3ccc(F)cc3)nc21
InChIInChI=1S/C24H22ClFN4O2/c1-14-11-22(32-13-21(31)27-12-17-7-9-18(26)10-8-17)28-24-23(14)16(3)29-30(24)20-6-4-5-19(25)15(20)2/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeyAIIPPBJQTANSQE-UHFFFAOYSA-N
XLogP4.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide (CID 50791664) is 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide is Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(OCC(=O)NCc3ccc(F)cc3)nc21.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AIIPPBJQTANSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14-11-22(32-13-21(31)27-12-17-7-9-18(26)10-8-17)28-24-23(14)16(3)29-30(24)20-6-4-5-19(25)15(20)2/h4-11H,12-13H2,1-3H3,(H,27,31).
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide?
2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 452.92 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 50791664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).