3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

C24H22ClFN4O3 — CID 171106864

IUPAC3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C24H22ClFN4O3/c1-3-33-21-9-15(8-19(25)22(21)14-5-4-6-17(26)7-14)24(32)30(2)12-16-10-27-20(13-31)18-11-28-29-23(16)18/h4-11,31H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyZKNRVKZCACBRGF-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.58
Rot. Bonds7

About 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (PubChem CID 171106864) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
PubChem CID171106864
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C24H22ClFN4O3/c1-3-33-21-9-15(8-19(25)22(21)14-5-4-6-17(26)7-14)24(32)30(2)12-16-10-27-20(13-31)18-11-28-29-23(16)18/h4-11,31H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyZKNRVKZCACBRGF-UHFFFAOYSA-N
XLogP4.58
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide
CID 171106879
3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 169119608
3-ethoxy-5-(fluoromethyl)-4-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 171426410
3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
CID 170400492
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385194
4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
CID 169119609
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide
CID 171106771
3-cyclopropyloxy-N-[(4-fluoro-5-hydroxy-1H-indazol-7-yl)methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385094
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385244

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (CID 171106864) is 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1.
What is the InChIKey of 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The InChIKey is ZKNRVKZCACBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-3-33-21-9-15(8-19(25)22(21)14-5-4-6-17(26)7-14)24(32)30(2)12-16-10-27-20(13-31)18-11-28-29-23(16)18/h4-11,31H,3,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 468.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 171106864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).