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

C26H22N4O2 — CID 167598176

IUPACN-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
SMILESCN(Cc1cnc(C#N)c2c1CN=C2)C(=O)c1ccc(-c2ccccc2)c(OC2CC2)c1
InChIInChI=1S/C26H22N4O2/c1-30(16-19-13-29-24(12-27)23-15-28-14-22(19)23)26(31)18-7-10-21(17-5-3-2-4-6-17)25(11-18)32-20-8-9-20/h2-7,10-11,13,15,20H,8-9,14,16H2,1H3
InChIKeyJJBMEABXOCKEMG-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.37
Rot. Bonds6

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

N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide (PubChem CID 167598176) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
PubChem CID167598176
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
SMILESCN(Cc1cnc(C#N)c2c1CN=C2)C(=O)c1ccc(-c2ccccc2)c(OC2CC2)c1
InChIInChI=1S/C26H22N4O2/c1-30(16-19-13-29-24(12-27)23-15-28-14-22(19)23)26(31)18-7-10-21(17-5-3-2-4-6-17)25(11-18)32-20-8-9-20/h2-7,10-11,13,15,20H,8-9,14,16H2,1H3
InChIKeyJJBMEABXOCKEMG-UHFFFAOYSA-N
XLogP4.37
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
CID 167615864
4-(3-cyanophenyl)-3-cyclopropyloxy-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methylbenzamide
CID 170941268
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385244
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
5-(3-cyanophenyl)-6-cyclopropyloxy-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-2-carboxamide
CID 167575131
5-cyclopropyloxy-6-(3-fluoro-5-isocyanophenyl)-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 167565921
3-cyclopropyloxy-N-[(4-fluoro-5-hydroxy-1H-indazol-7-yl)methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385094
3-cyclobutyloxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385394

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide?
The IUPAC name of N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide (CID 167598176) is N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide.
What is the SMILES notation for N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide?
The canonical SMILES for N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide is CN(Cc1cnc(C#N)c2c1CN=C2)C(=O)c1ccc(-c2ccccc2)c(OC2CC2)c1.
What is the InChIKey of N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide?
The InChIKey is JJBMEABXOCKEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-30(16-19-13-29-24(12-27)23-15-28-14-22(19)23)26(31)18-7-10-21(17-5-3-2-4-6-17)25(11-18)32-20-8-9-20/h2-7,10-11,13,15,20H,8-9,14,16H2,1H3.
What are the key properties of N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide?
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide has a molecular weight of 422.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 167598176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).