3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide

C25H24FN3O2 — CID 167681187

IUPAC3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CF)c3c2CN=C3)ccc1-c1ccccc1
InChIInChI=1S/C25H24FN3O2/c1-3-31-24-11-18(9-10-20(24)17-7-5-4-6-8-17)25(30)29(2)16-19-13-28-23(12-26)22-15-27-14-21(19)22/h4-11,13,15H,3,12,14,16H2,1-2H3
InChIKeyVOLBJGBTTAGTKM-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.82
Rot. Bonds7

About 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide

3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide (PubChem CID 167681187) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
PubChem CID167681187
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CF)c3c2CN=C3)ccc1-c1ccccc1
InChIInChI=1S/C25H24FN3O2/c1-3-31-24-11-18(9-10-20(24)17-7-5-4-6-8-17)25(30)29(2)16-19-13-28-23(12-26)22-15-27-14-21(19)22/h4-11,13,15H,3,12,14,16H2,1-2H3
InChIKeyVOLBJGBTTAGTKM-UHFFFAOYSA-N
XLogP4.82
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 167600153
methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
CID 167598176
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
CID 174089150
N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
CID 167615864
3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide
CID 167701457
3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
CID 170400492
4-(cyclopropanecarbonyl)-3-ethoxy-N-methyl-N-(1H-pyrrolo[3,4-c]pyridin-7-ylmethyl)benzamide
CID 167549405
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-pyridazin-4-ylbenzamide
CID 165385189
3-(fluoromethyl)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide
CID 167643591

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide?
The IUPAC name of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide (CID 167681187) is 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(CF)c3c2CN=C3)ccc1-c1ccccc1.
What is the InChIKey of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide?
The InChIKey is VOLBJGBTTAGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-3-31-24-11-18(9-10-20(24)17-7-5-4-6-8-17)25(30)29(2)16-19-13-28-23(12-26)22-15-27-14-21(19)22/h4-11,13,15H,3,12,14,16H2,1-2H3.
What are the key properties of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide?
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide has a molecular weight of 417.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 167681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).