2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

C34H30F4N12O2 — CID 178139364

About 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (PubChem CID 178139364) has the molecular formula C34H30F4N12O2 and a molecular weight of 714.69 g/mol. Its IUPAC name is 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
• PubChem CID: 178139364
• Molecular Formula: C34H30F4N12O2
• Molecular Weight: 714.69 g/mol
• Exact Mass: 714.26
• IUPAC Name: 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
• SMILES: Cn1cc(CC(C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)cn1
• InChI: InChI=1S/C34H30F4N12O2/c1-33(2,17-50-27(26-15-41-47-45-26)11-29(46-50)34(36,37)38)43-31(51)28(8-18-13-42-48(3)16-18)49-7-6-22-21(4-5-24(35)30(22)32(49)52)23-9-20-14-40-44-25(20)10-19(23)12-39/h4-5,9-11,13-16,28H,6-8,17H2,1-3H3,(H,40,44)(H,43,51)(H,41,45,47)
• InChIKey: WXCNNLYCKSFPTB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 179.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The IUPAC name of 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (CID 178139364) is 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

What is the SMILES notation for 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The canonical SMILES for 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is Cn1cc(CC(C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)cn1.

What is the InChIKey of 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The InChIKey is WXCNNLYCKSFPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N12O2/c1-33(2,17-50-27(26-15-41-47-45-26)11-29(46-50)34(36,37)38)43-31(51)28(8-18-13-42-48(3)16-18)49-7-6-22-21(4-5-24(35)30(22)32(49)52)23-9-20-14-40-44-25(20)10-19(23)12-39/h4-5,9-11,13-16,28H,6-8,17H2,1-3H3,(H,40,44)(H,43,51)(H,41,45,47).

What are the key properties of 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide has a molecular weight of 714.69 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-cyano-1H-indazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178139364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).