(2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen

C35H36F4N12O2 — CID 178139878

About (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen

(2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen (PubChem CID 178139878) has the molecular formula C35H36F4N12O2 and a molecular weight of 732.75 g/mol. Its IUPAC name is (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen
• PubChem CID: 178139878
• Molecular Formula: C35H36F4N12O2
• Molecular Weight: 732.75 g/mol
• Exact Mass: 732.30
• IUPAC Name: (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen
• SMILES: Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cnn(C)c5cc4C#N)ccc(F)c3C2=O)cn1.[H][H].[H][H]
• InChI: InChI=1S/C35H32F4N12O2.2H2/c1-34(2,18-51-28(26-16-41-47-45-26)12-30(46-51)35(37,38)39)44-32(52)29(9-19-14-42-48(3)17-19)50-8-7-23-22(5-6-25(36)31(23)33(50)53)24-10-21-15-43-49(4)27(21)11-20(24)13-40;;/h5-6,10-12,14-17,29H,7-9,18H2,1-4H3,(H,44,52)(H,41,45,47);2*1H/t29-;;/m1../s1
• InChIKey: VJVRVZMOXUECNG-SYXKTQFYSA-N
• XLogP: 4.68
• TPSA: 168.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.75
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen?

The IUPAC name of (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen (CID 178139878) is (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen.

What is the SMILES notation for (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen?

The canonical SMILES for (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen is Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cnn(C)c5cc4C#N)ccc(F)c3C2=O)cn1.[H][H].[H][H].

What is the InChIKey of (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen?

The InChIKey is VJVRVZMOXUECNG-SYXKTQFYSA-N. The full InChI is InChI=1S/C35H32F4N12O2.2H2/c1-34(2,18-51-28(26-16-41-47-45-26)12-30(46-51)35(37,38)39)44-32(52)29(9-19-14-42-48(3)17-19)50-8-7-23-22(5-6-25(36)31(23)33(50)53)24-10-21-15-43-49(4)27(21)11-20(24)13-40;;/h5-6,10-12,14-17,29H,7-9,18H2,1-4H3,(H,44,52)(H,41,45,47);2*1H/t29-;;/m1../s1.

What are the key properties of (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen?

(2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen has a molecular weight of 732.75 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(6-cyano-1-methylindazol-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 hydrogen is sourced from PubChem (CID 178139878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).