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

C23H18F2N4O — CID 118660724

IUPAC(3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
SMILESCn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H18F2N4O/c1-28-12-19(10-27-28)15-2-4-16(5-3-15)21-11-26-9-18-7-6-17(8-20(18)21)22(30)29-13-23(24,25)14-29/h2-12H,13-14H2,1H3
InChIKeyGTJWTPSHGINPNN-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.39
Rot. Bonds3

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

(3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone (PubChem CID 118660724) has the molecular formula C23H18F2N4O and a molecular weight of 404.42 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
PubChem CID118660724
Molecular FormulaC23H18F2N4O
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
SMILESCn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H18F2N4O/c1-28-12-19(10-27-28)15-2-4-16(5-3-15)21-11-26-9-18-7-6-17(8-20(18)21)22(30)29-13-23(24,25)14-29/h2-12H,13-14H2,1H3
InChIKeyGTJWTPSHGINPNN-UHFFFAOYSA-N
XLogP4.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone (CID 118660724) is (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone is Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The InChIKey is GTJWTPSHGINPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O/c1-28-12-19(10-27-28)15-2-4-16(5-3-15)21-11-26-9-18-7-6-17(8-20(18)21)22(30)29-13-23(24,25)14-29/h2-12H,13-14H2,1H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone has a molecular weight of 404.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone is sourced from PubChem (CID 118660724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).