methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C39H33F8N9O4 — CID 178139694

About methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate

methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 178139694) has the molecular formula C39H33F8N9O4 and a molecular weight of 843.74 g/mol. Its IUPAC name is methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate
• PubChem CID: 178139694
• Molecular Formula: C39H33F8N9O4
• Molecular Weight: 843.74 g/mol
• Exact Mass: 843.25
• IUPAC Name: methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate
• SMILES: COC(=O)c1cccc(-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)c1
• InChI: InChI=1S/C39H33F8N9O4/c1-38(2,18-56-26(15-29(51-56)39(45,46)47)20-6-5-7-21(13-20)36(59)60-4)50-34(57)28(12-19-16-48-55(17-19)37(43)44)54-11-10-22-23(8-9-24(40)30(22)35(54)58)31-25(41)14-27-32(49-31)33(42)52-53(27)3/h5-9,13-17,28,37H,10-12,18H2,1-4H3,(H,50,57)/t28-/m1/s1
• InChIKey: QGINRDNUJKIBAF-MUUNZHRXSA-N
• XLogP: 6.52
• TPSA: 142.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate?

The IUPAC name of methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 178139694) is methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

What is the SMILES notation for methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate?

The canonical SMILES for methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate is COC(=O)c1cccc(-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)c1.

What is the InChIKey of methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate?

The InChIKey is QGINRDNUJKIBAF-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H33F8N9O4/c1-38(2,18-56-26(15-29(51-56)39(45,46)47)20-6-5-7-21(13-20)36(59)60-4)50-34(57)28(12-19-16-48-55(17-19)37(43)44)54-11-10-22-23(8-9-24(40)30(22)35(54)58)31-25(41)14-27-32(49-31)33(42)52-53(27)3/h5-9,13-17,28,37H,10-12,18H2,1-4H3,(H,50,57)/t28-/m1/s1.

What are the key properties of methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate?

methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 843.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[2-[[(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]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 178139694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).