N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H16FN5O — CID 135342405

IUPACN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(N)c1F
InChIInChI=1S/C20H16FN5O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(23)18(14)21)26-20(27)13-5-12(13)7-22/h2-4,6,8-9,12-13H,5,23H2,1H3,(H,25,26,27)
InChIKeyRJGDXBQEUFLPPI-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.42
Rot. Bonds3

About N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342405) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342405
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(N)c1F
InChIInChI=1S/C20H16FN5O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(23)18(14)21)26-20(27)13-5-12(13)7-22/h2-4,6,8-9,12-13H,5,23H2,1H3,(H,25,26,27)
InChIKeyRJGDXBQEUFLPPI-UHFFFAOYSA-N
XLogP3.42
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
CID 135349704
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
CID 135342710
N-[8-amino-6-(4-propan-2-yl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135344416
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-5-azaspiro[2.3]hexane-2-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1H-pyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 174158415
N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
CID 135342760

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342405) is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(N)c1F.
What is the InChIKey of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is RJGDXBQEUFLPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(23)18(14)21)26-20(27)13-5-12(13)7-22/h2-4,6,8-9,12-13H,5,23H2,1H3,(H,25,26,27).
What are the key properties of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).