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]benzoic acid

C38H31F8N9O4 — CID 178139399

About 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]benzoic acid

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]benzoic acid (PubChem CID 178139399) has the molecular formula C38H31F8N9O4 and a molecular weight of 829.71 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 178139399
• Molecular Formula: C38H31F8N9O4
• Molecular Weight: 829.71 g/mol
• Exact Mass: 829.24
• IUPAC Name: 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]benzoic acid
• SMILES: Cn1nc(F)c2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cccc(C(=O)O)c3)C4=O)c(F)cc21
• InChI: InChI=1S/C38H31F8N9O4/c1-37(2,17-55-25(14-28(50-55)38(44,45)46)19-5-4-6-20(12-19)35(58)59)49-33(56)27(11-18-15-47-54(16-18)36(42)43)53-10-9-21-22(7-8-23(39)29(21)34(53)57)30-24(40)13-26-31(48-30)32(41)51-52(26)3/h4-8,12-16,27,36H,9-11,17H2,1-3H3,(H,49,56)(H,58,59)/t27-/m1/s1
• InChIKey: RPGGAZPOKVWZIP-HHHXNRCGSA-N
• XLogP: 6.43
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 178139399) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is Cn1nc(F)c2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cccc(C(=O)O)c3)C4=O)c(F)cc21.

What is the InChIKey of 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]benzoic acid?

The InChIKey is RPGGAZPOKVWZIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H31F8N9O4/c1-37(2,17-55-25(14-28(50-55)38(44,45)46)19-5-4-6-20(12-19)35(58)59)49-33(56)27(11-18-15-47-54(16-18)36(42)43)53-10-9-21-22(7-8-23(39)29(21)34(53)57)30-24(40)13-26-31(48-30)32(41)51-52(26)3/h4-8,12-16,27,36H,9-11,17H2,1-3H3,(H,49,56)(H,58,59)/t27-/m1/s1.

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 829.71 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 178139399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).