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

C25H24ClFN4O3 — CID 126650183

IUPAC3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2[nH]nc3cnccc23)c1
InChIInChI=1S/C25H24ClFN4O3/c1-15-10-24(34-14-23-17-6-7-28-13-22(17)29-30-23)19(12-20(15)26)18-11-16(4-5-21(18)27)25(32)31(2)8-9-33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,29,30)
InChIKeyBRSNROPDWVRGAA-UHFFFAOYSA-N
MW482.94 g/mol
LogP5.02
Rot. Bonds8

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

3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 126650183) 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-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID126650183
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2[nH]nc3cnccc23)c1
InChIInChI=1S/C25H24ClFN4O3/c1-15-10-24(34-14-23-17-6-7-28-13-22(17)29-30-23)19(12-20(15)26)18-11-16(4-5-21(18)27)25(32)31(2)8-9-33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,29,30)
InChIKeyBRSNROPDWVRGAA-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]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-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 126650183) is 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]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-c]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-c]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]nc3cnccc23)c1.
What is the InChIKey of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is BRSNROPDWVRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-15-10-24(34-14-23-17-6-7-28-13-22(17)29-30-23)19(12-20(15)26)18-11-16(4-5-21(18)27)25(32)31(2)8-9-33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,29,30).
What are the key properties of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-c]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-c]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 126650183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).