(2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

C40H34F4N12O3S — CID 178139625

About (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

(2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139625) has the molecular formula C40H34F4N12O3S and a molecular weight of 838.85 g/mol. Its IUPAC name is (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• PubChem CID: 178139625
• Molecular Formula: C40H34F4N12O3S
• Molecular Weight: 838.85 g/mol
• Exact Mass: 838.25
• IUPAC Name: (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• SMILES: Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2nsc(=O)[nH]2)N2CCc3c(-c4ccc(-c5cnc6nn(C)cc6c5)cc4C#N)ccc(F)c3C2=O)cn1
• InChI: InChI=1S/C40H34F4N12O3S/c1-39(2,20-56-30(35-48-38(59)60-52-35)14-32(50-56)40(42,43)44)49-36(57)31(11-21-16-47-53(3)18-21)55-10-9-28-27(7-8-29(41)33(28)37(55)58)26-6-5-22(12-23(26)15-45)24-13-25-19-54(4)51-34(25)46-17-24/h5-8,12-14,16-19,31H,9-11,20H2,1-4H3,(H,49,57)(H,48,52,59)/t31-/m1/s1
• InChIKey: WNQORBQGFLIZPV-WJOKGBTCSA-N
• XLogP: 5.28
• TPSA: 185.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

The IUPAC name of (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139625) is (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.

What is the SMILES notation for (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

The canonical SMILES for (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2nsc(=O)[nH]2)N2CCc3c(-c4ccc(-c5cnc6nn(C)cc6c5)cc4C#N)ccc(F)c3C2=O)cn1.

What is the InChIKey of (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

The InChIKey is WNQORBQGFLIZPV-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H34F4N12O3S/c1-39(2,20-56-30(35-48-38(59)60-52-35)14-32(50-56)40(42,43)44)49-36(57)31(11-21-16-47-53(3)18-21)55-10-9-28-27(7-8-29(41)33(28)37(55)58)26-6-5-22(12-23(26)15-45)24-13-25-19-54(4)51-34(25)46-17-24/h5-8,12-14,16-19,31H,9-11,20H2,1-4H3,(H,49,57)(H,48,52,59)/t31-/m1/s1.

What are the key properties of (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

(2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 838.85 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[2-cyano-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).