Question 1

What is the IUPAC name of 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

Accepted Answer

The IUPAC name of 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157103917) is 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Question 2

What is the SMILES notation for 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

Accepted Answer

The canonical SMILES for 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(-c2cccnc2C#N)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C#N)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C(F)(F)F)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C(F)(F)F)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cnccc2C(F)(F)F)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cnccc2C(F)(F)F)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1ccc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c(F)n1.Cc1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c(F)n1.Cc1cnc(F)c(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c1.Cc1cnc(F)c(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1.Cc1ncc(F)cc1-c1cc(C)n2ncc(C(=O)N[C@H](C3CC3)C(F)(F)F)c2n1.Cc1ncccc1-c1cc(C)n2ncc(C(=O)N[C@@H](C3CC3)C(F)(F)F)c2n1.Cc1ncccc1-c1cc(C)n2ncc(C(=O)N[C@H](C3CC3)C(F)(F)F)c2n1.[C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)cn1.[C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)cn1.[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c1.[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1.

Question 3

What is the InChIKey of 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

Accepted Answer

The InChIKey is AGBUASNBOSNVHU-SVWRSZJRSA-N. The full InChI is InChI=1S/4C19H15F6N5O.5C19H17F4N5O.6C19H15F3N6O.2C19H18F3N5O/c2*1-9-6-14(11-7-26-5-4-13(11)18(20,21)22)28-16-12(8-27-30(9)16)17(31)29-15(10-2-3-10)19(23,24)25;2*1-9-7-13(11-3-2-6-26-15(11)19(23,24)25)28-16-12(8-27-30(9)16)17(31)29-14(10-4-5-10)18(20,21)22;2*1-9-3-6-12(16(20)25-9)14-7-10(2)28-17(26-14)13(8-24-28)18(29)27-15(11-4-5-11)19(21,22)23;1-9-5-15(13-6-12(20)7-24-10(13)2)26-17-14(8-25-28(9)17)18(29)27-16(11-3-4-11)19(21,22)23;2*1-9-5-12(16(20)24-7-9)14-6-10(2)28-17(26-14)13(8-25-28)18(29)27-15(11-3-4-11)19(21,22)23;2*1-10-5-15(12-6-13(23-2)8-24-7-12)26-17-14(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22;2*1-10-7-14(12-5-6-15(23-2)24-8-12)26-17-13(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22;2*1-10-7-14(12-3-2-6-24-15(12)8-23)26-17-13(9-25-28(10)17)18(29)27-16(11-4-5-11)19(20,21)22;2*1-10-8-15(13-4-3-7-23-11(13)2)25-17-14(9-24-27(10)17)18(28)26-16(12-5-6-12)19(20,21)22/h2*4-8,10,15H,2-3H2,1H3,(H,29,31);2*2-3,6-8,10,14H,4-5H2,1H3,(H,29,31);2*3,6-8,11,15H,4-5H2,1-2H3,(H,27,29);5-8,11,16H,3-4H2,1-2H3,(H,27,29);2*5-8,11,15H,3-4H2,1-2H3,(H,27,29);4*5-9,11,16H,3-4H2,1H3,(H,27,29);2*2-3,6-7,9,11,16H,4-5H2,1H3,(H,27,29);2*3-4,7-9,12,16H,5-6H2,1-2H3,(H,26,28)/t2*15-;2*14-;2*15-;16-;2*15-;8*16-/m10101011010101010/s1.

Question 4

What are the key properties of 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

Accepted Answer

5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 6991.21 g/mol, XLogP of 62.77, 68 rotatable bonds, 17 hydrogen bond donors, and 87 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157103917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	157103917
Molecular Formula	C323H271F68N91O17
Molecular Weight	6991.21 g/mol
Exact Mass	6987.21
IUPAC Name	5-(2-cyano-3-pyridinyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-cyano-3-pyridinyl)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2-fluoro-6-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	Cc1cc(-c2cccnc2C#N)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C#N)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C(F)(F)F)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cccnc2C(F)(F)F)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cnccc2C(F)(F)F)nc2c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cnn12.Cc1cc(-c2cnccc2C(F)(F)F)nc2c(C(=O)N[C@H](C3CC3)C(F)(F)F)cnn12.Cc1ccc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c(F)n1.Cc1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c(F)n1.Cc1cnc(F)c(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c1.Cc1cnc(F)c(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1.Cc1ncc(F)cc1-c1cc(C)n2ncc(C(=O)N[C@H](C3CC3)C(F)(F)F)c2n1.Cc1ncccc1-c1cc(C)n2ncc(C(=O)N[C@@H](C3CC3)C(F)(F)F)c2n1.Cc1ncccc1-c1cc(C)n2ncc(C(=O)N[C@H](C3CC3)C(F)(F)F)c2n1.[C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)cn1.[C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)cn1.[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@@H](C4CC4)C(F)(F)F)c3n2)c1.[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1
InChI	InChI=1S/4C19H15F6N5O.5C19H17F4N5O.6C19H15F3N6O.2C19H18F3N5O/c21-9-6-14(11-7-26-5-4-13(11)18(20,21)22)28-16-12(8-27-30(9)16)17(31)29-15(10-2-3-10)19(23,24)25;21-9-7-13(11-3-2-6-26-15(11)19(23,24)25)28-16-12(8-27-30(9)16)17(31)29-14(10-4-5-10)18(20,21)22;21-9-3-6-12(16(20)25-9)14-7-10(2)28-17(26-14)13(8-24-28)18(29)27-15(11-4-5-11)19(21,22)23;1-9-5-15(13-6-12(20)7-24-10(13)2)26-17-14(8-25-28(9)17)18(29)27-16(11-3-4-11)19(21,22)23;21-9-5-12(16(20)24-7-9)14-6-10(2)28-17(26-14)13(8-25-28)18(29)27-15(11-3-4-11)19(21,22)23;21-10-5-15(12-6-13(23-2)8-24-7-12)26-17-14(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22;21-10-7-14(12-5-6-15(23-2)24-8-12)26-17-13(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22;21-10-7-14(12-3-2-6-24-15(12)8-23)26-17-13(9-25-28(10)17)18(29)27-16(11-4-5-11)19(20,21)22;21-10-8-15(13-4-3-7-23-11(13)2)25-17-14(9-24-27(10)17)18(28)26-16(12-5-6-12)19(20,21)22/h24-8,10,15H,2-3H2,1H3,(H,29,31);22-3,6-8,10,14H,4-5H2,1H3,(H,29,31);23,6-8,11,15H,4-5H2,1-2H3,(H,27,29);5-8,11,16H,3-4H2,1-2H3,(H,27,29);25-8,11,15H,3-4H2,1-2H3,(H,27,29);45-9,11,16H,3-4H2,1H3,(H,27,29);22-3,6-7,9,11,16H,4-5H2,1H3,(H,27,29);23-4,7-9,12,16H,5-6H2,1-2H3,(H,26,28)/t215-;214-;215-;16-;215-;816-/m10101011010101010/s1
InChIKey	AGBUASNBOSNVHU-SVWRSZJRSA-N
XLogP	62.77
TPSA	1292.08 Å²
H-Bond Donors	17
H-Bond Acceptors	87
Rotatable Bonds	68
Heavy Atoms	499
Complexity	—

Rule	Value
MW ≤ 500	6991.21
LogP ≤ 5	62.77
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	87

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions