2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile

C21H16FN3O — CID 42748337

IUPAC2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2ccc(F)cc2)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H16FN3O/c22-18-5-7-19(8-6-18)25-12-10-16(13-23)20(25)21(26)24-11-9-15-3-1-2-4-17(15)14-24/h1-8,10,12H,9,11,14H2
InChIKeyZYGSKMOBTBTTMJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.69
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile

2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile (PubChem CID 42748337) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile
PubChem CID42748337
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2ccc(F)cc2)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H16FN3O/c22-18-5-7-19(8-6-18)25-12-10-16(13-23)20(25)21(26)24-11-9-15-3-1-2-4-17(15)14-24/h1-8,10,12H,9,11,14H2
InChIKeyZYGSKMOBTBTTMJ-UHFFFAOYSA-N
XLogP3.69
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
CID 42749026
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
3-cyano-1-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)pyrrole-2-carboxamide
CID 809823
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
7-(2-fluorobenzoyl)-2-(4-fluorophenyl)-6,8-dihydro-5H-2,7-naphthyridin-3-one
CID 176501214
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113216117

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile (CID 42748337) is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile is N#Cc1ccn(-c2ccc(F)cc2)c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile?
The InChIKey is ZYGSKMOBTBTTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-18-5-7-19(8-6-18)25-12-10-16(13-23)20(25)21(26)24-11-9-15-3-1-2-4-17(15)14-24/h1-8,10,12H,9,11,14H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile?
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile has a molecular weight of 345.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).