(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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

C42H40F4N12O3S — CID 178139348

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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139348) has the molecular formula C42H40F4N12O3S and a molecular weight of 868.92 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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• PubChem CID: 178139348
• Molecular Formula: C42H40F4N12O3S
• Molecular Weight: 868.92 g/mol
• Exact Mass: 868.30
• 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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• SMILES: COc1nc(C2=CC(C(F)(F)F)N(C)N2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4ccc(-c5cnc6nn(C)cc6c5)cc4C#N)ccc(F)c3C2=O)ns1
• InChI: InChI=1S/C42H40F4N12O3S/c1-41(2,22-58-32(37-50-40(61-6)62-53-37)16-34(56(58)5)42(44,45)46)51-38(59)33(13-23-18-49-54(3)20-23)57-12-11-30-29(9-10-31(43)35(30)39(57)60)28-8-7-24(14-25(28)17-47)26-15-27-21-55(4)52-36(27)48-19-26/h7-10,14-16,18-21,33-34H,11-13,22H2,1-6H3,(H,51,59)/t33-,34?/m1/s1
• InChIKey: OPEURBVWBQZMLC-BONSOQDYSA-N
• XLogP: 5.55
• TPSA: 163.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.92
LogP ≤ 5	5.55
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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139348) 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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is COc1nc(C2=CC(C(F)(F)F)N(C)N2CC(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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?

The InChIKey is OPEURBVWBQZMLC-BONSOQDYSA-N. The full InChI is InChI=1S/C42H40F4N12O3S/c1-41(2,22-58-32(37-50-40(61-6)62-53-37)16-34(56(58)5)42(44,45)46)51-38(59)33(13-23-18-49-54(3)20-23)57-12-11-30-29(9-10-31(43)35(30)39(57)60)28-8-7-24(14-25(28)17-47)26-15-27-21-55(4)52-36(27)48-19-26/h7-10,14-16,18-21,33-34H,11-13,22H2,1-6H3,(H,51,59)/t33-,34?/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)-2-methyl-3-(trifluoromethyl)-3H-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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 868.92 g/mol, XLogP of 5.55, 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)-2-methyl-3-(trifluoromethyl)-3H-pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).