[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone

C24H22FN5O — CID 118660844

IUPAC[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C24H22FN5O/c1-24(25)13-30(14-24)23(31)17-7-8-19-20(9-17)21(11-27-22(19)26)16-5-3-15(4-6-16)18-10-28-29(2)12-18/h3-12H,13-14H2,1-2H3,(H2,26,27)
InChIKeyIKNDNTIDNPFLAC-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.07
Rot. Bonds3

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

[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone (PubChem CID 118660844) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone
PubChem CID118660844
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C24H22FN5O/c1-24(25)13-30(14-24)23(31)17-7-8-19-20(9-17)21(11-27-22(19)26)16-5-3-15(4-6-16)18-10-28-29(2)12-18/h3-12H,13-14H2,1-2H3,(H2,26,27)
InChIKeyIKNDNTIDNPFLAC-UHFFFAOYSA-N
XLogP4.07
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone (CID 118660844) is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone is Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1.
What is the InChIKey of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?
The InChIKey is IKNDNTIDNPFLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-24(25)13-30(14-24)23(31)17-7-8-19-20(9-17)21(11-27-22(19)26)16-5-3-15(4-6-16)18-10-28-29(2)12-18/h3-12H,13-14H2,1-2H3,(H2,26,27).
What are the key properties of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone has a molecular weight of 415.47 g/mol, XLogP of 4.07, 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-fluoro-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 118660844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).