6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H21FN4O — CID 167915463

IUPAC6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(C(=O)Nc1ccc(N3CCCC3)c(F)c1)C2
InChIInChI=1S/C21H21FN4O/c22-19-12-18(5-6-20(19)25-8-1-2-9-25)24-21(27)26-10-7-16-11-15(13-23)3-4-17(16)14-26/h3-6,11-12H,1-2,7-10,14H2,(H,24,27)
InChIKeyMTYGCSHDSNPWGE-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.89
Rot. Bonds2

About 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167915463) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167915463
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(C(=O)Nc1ccc(N3CCCC3)c(F)c1)C2
InChIInChI=1S/C21H21FN4O/c22-19-12-18(5-6-20(19)25-8-1-2-9-25)24-21(27)26-10-7-16-11-15(13-23)3-4-17(16)14-26/h3-6,11-12H,1-2,7-10,14H2,(H,24,27)
InChIKeyMTYGCSHDSNPWGE-UHFFFAOYSA-N
XLogP3.89
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)imidazole-1-carboxamide
CID 81257908
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
CID 154664526

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167915463) is 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#Cc1ccc2c(c1)CCN(C(=O)Nc1ccc(N3CCCC3)c(F)c1)C2.
What is the InChIKey of 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MTYGCSHDSNPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-19-12-18(5-6-20(19)25-8-1-2-9-25)24-21(27)26-10-7-16-11-15(13-23)3-4-17(16)14-26/h3-6,11-12H,1-2,7-10,14H2,(H,24,27).
What are the key properties of 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167915463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).