3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

C25H24ClFN4O3 — CID 126651268

IUPAC3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2[nH]nc3ncccc23)c1
InChIInChI=1S/C25H24ClFN4O3/c1-15-11-23(34-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31(2)9-10-33-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,29,30)
InChIKeyYSVDHINRETUKBH-UHFFFAOYSA-N
MW482.94 g/mol
LogP5.02
Rot. Bonds8

About 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 126651268) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID126651268
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2[nH]nc3ncccc23)c1
InChIInChI=1S/C25H24ClFN4O3/c1-15-11-23(34-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31(2)9-10-33-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,29,30)
InChIKeyYSVDHINRETUKBH-UHFFFAOYSA-N
XLogP5.02
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
CID 126651141
3-bromo-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 103706992
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 126676533
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide
CID 126650796
N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 86272528
2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide
CID 90078132
2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide
CID 123768066
2-fluoro-4-hydroxy-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzamide
CID 138378650
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
2-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 60692835
N-[2-(4-chlorophenoxy)ethyl]-N,3,4-trimethylbenzamide
CID 112792740

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 126651268) is 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2[nH]nc3ncccc23)c1.
What is the InChIKey of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is YSVDHINRETUKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-15-11-23(34-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31(2)9-10-33-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,29,30).
What are the key properties of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 482.94 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 126651268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).