N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C22H25F2N5 — CID 166702094

About N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166702094) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
• PubChem CID: 166702094
• Molecular Formula: C22H25F2N5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.21
• IUPAC Name: N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1(F)CN(CC(C)(C)F)C1
• InChI: InChI=1S/C22H25F2N5/c1-15(22(24)13-29(14-22)12-21(2,3)23)27-20-8-18-7-16(5-6-17(18)9-25-20)19-10-26-28(4)11-19/h5-11H,1,12-14H2,2-4H3,(H,25,27)
• InChIKey: WGBHBFZOEVNDTF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The IUPAC name of N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 166702094) is N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

What is the SMILES notation for N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The canonical SMILES for N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1(F)CN(CC(C)(C)F)C1.

What is the InChIKey of N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The InChIKey is WGBHBFZOEVNDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c1-15(22(24)13-29(14-22)12-21(2,3)23)27-20-8-18-7-16(5-6-17(18)9-25-20)19-10-26-28(4)11-19/h5-11H,1,12-14H2,2-4H3,(H,25,27).

What are the key properties of N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 397.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166702094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).