[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid

C29H26F4N4O4 — CID 67195299

About [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid

[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67195299) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67195299
• Molecular Formula: C29H26F4N4O4
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.19
• IUPAC Name: [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)c(F)c2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25FN4O2.C2HF3O2/c1-34-25-7-5-21(16-31-25)20-4-6-22(24(28)15-20)27(33)32-12-9-17(10-13-32)19-3-2-18-8-11-30-26(29)23(18)14-19;3-2(4,5)1(6)7/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,29,30);(H,6,7)
• InChIKey: IFFOZWXTCVEZRN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 67195299) is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)c(F)c2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is IFFOZWXTCVEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2.C2HF3O2/c1-34-25-7-5-21(16-31-25)20-4-6-22(24(28)15-20)27(33)32-12-9-17(10-13-32)19-3-2-18-8-11-30-26(29)23(18)14-19;3-2(4,5)1(6)7/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,29,30);(H,6,7).

What are the key properties of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid?

[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 570.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67195299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).