[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium

C22H27FN5S+ — CID 163639298

IUPAC[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium
SMILESCN(C)[SH+]N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1
InChIInChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3/p+1
InChIKeyICUVBXZJFGZKRD-UHFFFAOYSA-O
MW412.56 g/mol
LogP1.29
Rot. Bonds5

About [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium

[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium (PubChem CID 163639298) has the molecular formula C22H27FN5S+ and a molecular weight of 412.56 g/mol. Its IUPAC name is [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium.

Molecular Properties

Compound Name[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium
PubChem CID163639298
Molecular FormulaC22H27FN5S+
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium
SMILESCN(C)[SH+]N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1
InChIInChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3/p+1
InChIKeyICUVBXZJFGZKRD-UHFFFAOYSA-O
XLogP1.29
TPSA54.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium with MolForge

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Related Compounds

3-[8-(Azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 70903802
3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 163929692
6-Fluoro-3-[5-(pyrrolidin-3-ylamino)-7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 164175426
3-[8-[[1-(Dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 163639299

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium?
The IUPAC name of [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium (CID 163639298) is [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium.
What is the SMILES notation for [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium?
The canonical SMILES for [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium is CN(C)[SH+]N1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1.
What is the InChIKey of [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium?
The InChIKey is ICUVBXZJFGZKRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3/p+1.
What are the key properties of [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium?
[3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium has a molecular weight of 412.56 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(3-cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium is sourced from PubChem (CID 163639298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).