(2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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

C38H36F4N12O4S — CID 178139636

About (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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 178139636) has the molecular formula C38H36F4N12O4S and a molecular weight of 832.84 g/mol. Its IUPAC name is (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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: 178139636
• Molecular Formula: C38H36F4N12O4S
• Molecular Weight: 832.84 g/mol
• Exact Mass: 832.26
• IUPAC Name: (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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(-c4nc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1
• InChI: InChI=1S/C38H36F4N12O4S/c1-37(2,19-53-27(33-47-36(57)59-50-33)14-29(49-53)38(40,41)42)48-34(55)28(12-20-16-44-51(3)18-20)52-10-9-22-23(7-8-24(39)31(22)35(52)56)32-21(15-43)13-26-25(46-32)17-45-54(26)30-6-4-5-11-58-30/h7-8,13-14,16-18,28,30H,4-6,9-12,19H2,1-3H3,(H,48,55)(H,47,50,57)/t28-,30?/m1/s1
• InChIKey: NYIGCVSGGUBKDH-KFMIKNBQSA-N
• XLogP: 4.77
• TPSA: 194.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.84
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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 178139636) is (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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(-c4nc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1.

What is the InChIKey of (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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 NYIGCVSGGUBKDH-KFMIKNBQSA-N. The full InChI is InChI=1S/C38H36F4N12O4S/c1-37(2,19-53-27(33-47-36(57)59-50-33)14-29(49-53)38(40,41)42)48-34(55)28(12-20-16-44-51(3)18-20)52-10-9-22-23(7-8-24(39)31(22)35(52)56)32-21(15-43)13-26-25(46-32)17-45-54(26)30-6-4-5-11-58-30/h7-8,13-14,16-18,28,30H,4-6,9-12,19H2,1-3H3,(H,48,55)(H,47,50,57)/t28-,30?/m1/s1.

What are the key properties of (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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 832.84 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-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 178139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).