N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide

C36H28F8N12O2 — CID 178139456

About N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide

N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide (PubChem CID 178139456) has the molecular formula C36H28F8N12O2 and a molecular weight of 812.69 g/mol. Its IUPAC name is N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide
• PubChem CID: 178139456
• Molecular Formula: C36H28F8N12O2
• Molecular Weight: 812.69 g/mol
• Exact Mass: 812.23
• IUPAC Name: N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide
• SMILES: Cn1nc(F)c2nc(-c3ccc(F)c4c3CCN(C(Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cc3nc(C(F)(F)F)cn3-c3ccc(C#N)nn3)C4=O)c(F)cc21
• InChI: InChI=1S/C36H28F8N12O2/c1-35(2,12-27-47-25(36(42,43)44)16-55(27)26-7-4-18(13-45)50-51-26)49-32(57)24(10-17-14-46-56(15-17)34(40)41)54-9-8-19-20(5-6-21(37)28(19)33(54)58)29-22(38)11-23-30(48-29)31(39)52-53(23)3/h4-7,11,14-16,24,34H,8-10,12H2,1-3H3,(H,49,57)
• InChIKey: OQGAFPIKFRAREY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 165.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide?

The IUPAC name of N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide (CID 178139456) is N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide.

What is the SMILES notation for N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide?

The canonical SMILES for N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide is Cn1nc(F)c2nc(-c3ccc(F)c4c3CCN(C(Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cc3nc(C(F)(F)F)cn3-c3ccc(C#N)nn3)C4=O)c(F)cc21.

What is the InChIKey of N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide?

The InChIKey is OQGAFPIKFRAREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F8N12O2/c1-35(2,12-27-47-25(36(42,43)44)16-55(27)26-7-4-18(13-45)50-51-26)49-32(57)24(10-17-14-46-56(15-17)34(40)41)54-9-8-19-20(5-6-21(37)28(19)33(54)58)29-22(38)11-23-30(48-29)31(39)52-53(23)3/h4-7,11,14-16,24,34H,8-10,12H2,1-3H3,(H,49,57).

What are the key properties of N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide?

N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide has a molecular weight of 812.69 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(6-cyanopyridazin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylpropan-2-yl]-2-[5-(3,6-difluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 178139456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).