(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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

C41H36F4N12O3S — CID 178139375

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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139375) has the molecular formula C41H36F4N12O3S and a molecular weight of 852.88 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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• PubChem CID: 178139375
• Molecular Formula: C41H36F4N12O3S
• Molecular Weight: 852.88 g/mol
• Exact Mass: 852.27
• 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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• SMILES: COc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4ccc(-c5cnc6nn(C)cc6c5)cc4C#N)ccc(F)c3C2=O)ns1
• InChI: InChI=1S/C41H36F4N12O3S/c1-40(2,21-57-31(15-33(51-57)41(43,44)45)36-49-39(60-5)61-53-36)50-37(58)32(12-22-17-48-54(3)19-22)56-11-10-29-28(8-9-30(42)34(29)38(56)59)27-7-6-23(13-24(27)16-46)25-14-26-20-55(4)52-35(26)47-18-25/h6-9,13-15,17-20,32H,10-12,21H2,1-5H3,(H,50,58)/t32-/m1/s1
• InChIKey: PHGKIVREIRIPTO-JGCGQSQUSA-N
• XLogP: 5.99
• TPSA: 174.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.88
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139375) 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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is COc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4ccc(-c5cnc6nn(C)cc6c5)cc4C#N)ccc(F)c3C2=O)ns1.

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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

The InChIKey is PHGKIVREIRIPTO-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H36F4N12O3S/c1-40(2,21-57-31(15-33(51-57)41(43,44)45)36-49-39(60-5)61-53-36)50-37(58)32(12-22-17-48-54(3)19-22)56-11-10-29-28(8-9-30(42)34(29)38(56)59)27-7-6-23(13-24(27)16-46)25-14-26-20-55(4)52-35(26)47-18-25/h6-9,13-15,17-20,32H,10-12,21H2,1-5H3,(H,50,58)/t32-/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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 852.88 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 14 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-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).