(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile

C21H18FN7 — CID 135342344

IUPAC(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F
InChIInChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28)
InChIKeyOLQCQJDTGHVLDC-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.35
Rot. Bonds4

About (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile

(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 135342344) has the molecular formula C21H18FN7 and a molecular weight of 387.42 g/mol. Its IUPAC name is (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID135342344
Molecular FormulaC21H18FN7
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F
InChIInChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28)
InChIKeyOLQCQJDTGHVLDC-UHFFFAOYSA-N
XLogP4.35
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile (CID 135342344) is (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile is Cc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F.
What is the InChIKey of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is OLQCQJDTGHVLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28).
What are the key properties of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 387.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 135342344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).