(2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

C37H32F8N10O3 — CID 178139812

About (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

(2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (PubChem CID 178139812) has the molecular formula C37H32F8N10O3 and a molecular weight of 816.71 g/mol. Its IUPAC name is (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
• PubChem CID: 178139812
• Molecular Formula: C37H32F8N10O3
• Molecular Weight: 816.71 g/mol
• Exact Mass: 816.25
• IUPAC Name: (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
• SMILES: Cn1cc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(-c4nc5c(F)nn(C)c5cc4F)ccc(F)c3C2=O)ccc1=O
• InChI: InChI=1S/C37H32F8N10O3/c1-36(2,17-55-24(13-27(49-55)37(43,44)45)19-5-8-28(56)51(3)16-19)48-33(57)26(11-18-14-46-54(15-18)35(41)42)53-10-9-20-21(6-7-22(38)29(20)34(53)58)30-23(39)12-25-31(47-30)32(40)50-52(25)4/h5-8,12-16,26,35H,9-11,17H2,1-4H3,(H,48,57)/t26-/m1/s1
• InChIKey: SBSVMRQBYCJTOD-AREMUKBSSA-N
• XLogP: 5.43
• TPSA: 137.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The IUPAC name of (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (CID 178139812) is (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

What is the SMILES notation for (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The canonical SMILES for (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is Cn1cc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(-c4nc5c(F)nn(C)c5cc4F)ccc(F)c3C2=O)ccc1=O.

What is the InChIKey of (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

The InChIKey is SBSVMRQBYCJTOD-AREMUKBSSA-N. The full InChI is InChI=1S/C37H32F8N10O3/c1-36(2,17-55-24(13-27(49-55)37(43,44)45)19-5-8-28(56)51(3)16-19)48-33(57)26(11-18-14-46-54(15-18)35(41)42)53-10-9-20-21(6-7-22(38)29(20)34(53)58)30-23(39)12-25-31(47-30)32(40)50-52(25)4/h5-8,12-16,26,35H,9-11,17H2,1-4H3,(H,48,57)/t26-/m1/s1.

What are the key properties of (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?

(2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide has a molecular weight of 816.71 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]-N-[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).