[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone

C23H19F2N5O — CID 118660605

IUPAC[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H19F2N5O/c1-29-11-17(9-28-29)14-2-4-15(5-3-14)20-10-27-21(26)18-7-6-16(8-19(18)20)22(31)30-12-23(24,25)13-30/h2-11H,12-13H2,1H3,(H2,26,27)
InChIKeyXZWGYUDHWRFVLU-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.98
Rot. Bonds3

About [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone

[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 118660605) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID118660605
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H19F2N5O/c1-29-11-17(9-28-29)14-2-4-15(5-3-14)20-10-27-21(26)18-7-6-16(8-19(18)20)22(31)30-12-23(24,25)13-30/h2-11H,12-13H2,1H3,(H2,26,27)
InChIKeyXZWGYUDHWRFVLU-UHFFFAOYSA-N
XLogP3.98
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone 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 [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 118660605) is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1.
What is the InChIKey of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is XZWGYUDHWRFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-29-11-17(9-28-29)14-2-4-15(5-3-14)20-10-27-21(26)18-7-6-16(8-19(18)20)22(31)30-12-23(24,25)13-30/h2-11H,12-13H2,1H3,(H2,26,27).
What are the key properties of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 419.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 118660605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).