7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid

C25H22FN3O4 — CID 167600153

IUPAC7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H22FN3O4/c1-3-33-22-10-16(7-8-19(22)15-5-4-6-18(26)9-15)24(30)29(2)14-17-11-28-23(25(31)32)21-13-27-12-20(17)21/h4-11,13H,3,12,14H2,1-2H3,(H,31,32)
InChIKeyLOGLNNPIXUXDLC-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.19
Rot. Bonds7

About 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid (PubChem CID 167600153) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
PubChem CID167600153
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H22FN3O4/c1-3-33-22-10-16(7-8-19(22)15-5-4-6-18(26)9-15)24(30)29(2)14-17-11-28-23(25(31)32)21-13-27-12-20(17)21/h4-11,13H,3,12,14H2,1-2H3,(H,31,32)
InChIKeyLOGLNNPIXUXDLC-UHFFFAOYSA-N
XLogP4.19
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187
3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
CID 174089150
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
CID 167598176
3-(fluoromethyl)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide
CID 167643591
N-butan-2-yl-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106905
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
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-cyclopropyloxy-N-[(4-fluoro-5-hydroxy-1H-indazol-7-yl)methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385094

Frequently Asked Questions

What is the IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid (CID 167600153) is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid is CCOc1cc(C(=O)N(C)Cc2cnc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1.
What is the InChIKey of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The InChIKey is LOGLNNPIXUXDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-3-33-22-10-16(7-8-19(22)15-5-4-6-18(26)9-15)24(30)29(2)14-17-11-28-23(25(31)32)21-13-27-12-20(17)21/h4-11,13H,3,12,14H2,1-2H3,(H,31,32).
What are the key properties of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 167600153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).