About 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 178139601) has the molecular formula C32H28F4N10O4
and a molecular weight of 692.63 g/mol. Its IUPAC name is 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
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Frequently Asked Questions
What is the IUPAC name of 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 178139601) is 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is Cn1cc(C[C@H](C(=O)NC(C)(C)C(C(=O)O)n2cc(C(F)(F)F)cn2)N2CCc3c(-c4nc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)cn1.
What is the InChIKey of 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is JZALQKIKJKBTML-DXDQHDRFSA-N. The full InChI is InChI=1S/C32H28F4N10O4/c1-31(2,27(30(49)50)46-15-18(12-40-46)32(34,35)36)42-28(47)24(8-16-11-39-44(3)14-16)45-7-6-19-20(4-5-21(33)25(19)29(45)48)26-17(10-37)9-22-23(41-26)13-38-43-22/h4-5,9,11-15,24,27H,6-8H2,1-3H3,(H,38,43)(H,42,47)(H,49,50)/t24-,27?/m1/s1.
What are the key properties of 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 692.63 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[5-(6-cyano-1H-pyrazolo[4,5-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 178139601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).