6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine

C28H30FN5 — CID 142575310

About 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine

6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine (PubChem CID 142575310) has the molecular formula C28H30FN5 and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine
• PubChem CID: 142575310
• Molecular Formula: C28H30FN5
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.25
• IUPAC Name: 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cncc(F)c3)ccc2cn1)C1=CCC(C2CCN(C(C)C)CC2)=N1
• InChI: InChI=1S/C28H30FN5/c1-18(2)34-10-8-20(9-11-34)27-7-6-26(33-27)19(3)32-28-14-23-12-21(4-5-22(23)16-31-28)24-13-25(29)17-30-15-24/h4-6,12-18,20H,3,7-11H2,1-2H3,(H,31,32)
• InChIKey: CDVRNBLAEFGQBR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine?

The IUPAC name of 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine (CID 142575310) is 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine.

What is the SMILES notation for 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine?

The canonical SMILES for 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncc(F)c3)ccc2cn1)C1=CCC(C2CCN(C(C)C)CC2)=N1.

What is the InChIKey of 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine?

The InChIKey is CDVRNBLAEFGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5/c1-18(2)34-10-8-20(9-11-34)27-7-6-26(33-27)19(3)32-28-14-23-12-21(4-5-22(23)16-31-28)24-13-25(29)17-30-15-24/h4-6,12-18,20H,3,7-11H2,1-2H3,(H,31,32).

What are the key properties of 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine?

6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 455.58 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 142575310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).