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

C36H32F7N11O3 — CID 178139767

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

(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (PubChem CID 178139767) has the molecular formula C36H32F7N11O3 and a molecular weight of 799.71 g/mol. Its IUPAC name is (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
• PubChem CID: 178139767
• Molecular Formula: C36H32F7N11O3
• Molecular Weight: 799.71 g/mol
• Exact Mass: 799.26
• IUPAC Name: (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
• SMILES: Cn1ncc2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cnc(CO)nc3)C4=O)c(F)cc21
• InChI: InChI=1S/C36H32F7N11O3/c1-35(2,17-54-25(10-28(50-54)36(41,42)43)19-12-44-29(16-55)45-13-19)49-32(56)27(8-18-11-47-53(15-18)34(39)40)52-7-6-20-21(4-5-22(37)30(20)33(52)57)31-23(38)9-26-24(48-31)14-46-51(26)3/h4-5,9-15,27,34,55H,6-8,16-17H2,1-3H3,(H,49,56)/t27-/m1/s1
• InChIKey: IWMYAFVWRDUZSS-HHHXNRCGSA-N
• XLogP: 4.87
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (CID 178139767) is (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide.

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

The canonical SMILES for (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is Cn1ncc2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cnc(CO)nc3)C4=O)c(F)cc21.

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

The InChIKey is IWMYAFVWRDUZSS-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H32F7N11O3/c1-35(2,17-54-25(10-28(50-54)36(41,42)43)19-12-44-29(16-55)45-13-19)49-32(56)27(8-18-11-47-53(15-18)34(39)40)52-7-6-20-21(4-5-22(37)30(20)33(52)57)31-23(38)9-26-24(48-31)14-46-51(26)3/h4-5,9-15,27,34,55H,6-8,16-17H2,1-3H3,(H,49,56)/t27-/m1/s1.

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

(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide has a molecular weight of 799.71 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-[2-(hydroxymethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is sourced from PubChem (CID 178139767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).