Question 1

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

Accepted Answer

The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 157417483) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Question 2

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

Accepted Answer

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(F)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4cc(I)c(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.Cn1nc(Nc2nnc(C3(O)CC3)o2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

Question 3

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

Accepted Answer

The InChIKey is BPAFCWYPOKGOCY-FGWNLLIKSA-N. The full InChI is InChI=1S/C46H41ClF9N9O5S.C46H42ClF8N9O5S.C45H41ClF7N9O5S.C45H41ClF6IN9O5S.C45H42ClF6N9O5S.C44H38ClF6N9O5S.C43H37ClF7N9O4S/c1-43(2,71(67,68)25-7-8-25)13-12-24-6-9-26(27-10-11-30(47)35-37(27)64(19-32(50)51)63-40(35)59-42-61-60-41(70-42)44(3,4)69-5)36(57-24)31(16-21-14-22(48)17-23(49)15-21)58-33(66)20-65-39-34(38(62-65)46(54,55)56)28-18-29(28)45(39,52)53;1-44(2,70(66,67)25-7-8-25)13-12-24-6-9-26(27-10-11-30(47)35-38(27)63(19-32(50)51)62-41(35)58-43-60-59-42(69-43)45(3,4)68-5)36(56-24)31(16-21-14-22(48)17-23(49)15-21)57-33(65)20-64-39-34(37(61-64)40(52)53)28-18-29(28)46(39,54)55;1-42(2,68(64,65)25-8-9-25)14-13-24-7-10-26(27-11-12-30(46)34-36(27)61(5)60-39(34)56-41-58-57-40(67-41)43(3,4)66-6)35(54-24)31(17-21-15-22(47)18-23(48)16-21)55-32(63)20-62-38-33(37(59-62)45(51,52)53)28-19-29(28)44(38,49)50;1-43(2,68(64,65)23-7-8-23)12-11-30-29(53)18-25(24-9-10-28(46)34-37(24)61(5)60-40(34)56-42-58-57-41(67-42)44(3,4)66-6)35(55-30)31(15-20-13-21(47)16-22(48)14-20)54-32(63)19-62-38-33(36(59-62)39(49)50)26-17-27(26)45(38,51)52;1-43(2,67(63,64)25-8-9-25)14-13-24-7-10-26(27-11-12-30(46)34-37(27)60(5)59-40(34)55-42-57-56-41(66-42)44(3,4)65-6)35(53-24)31(17-21-15-22(47)18-23(48)16-21)54-32(62)20-61-38-33(36(58-61)39(49)50)28-19-29(28)45(38,51)52;1-42(2,66(63,64)24-5-6-24)11-10-23-4-7-25(26-8-9-29(45)33-36(26)59(3)58-39(33)54-41-56-55-40(65-41)43(62)12-13-43)34(52-23)30(16-20-14-21(46)17-22(47)15-20)53-31(61)19-60-37-32(35(57-60)38(48)49)27-18-28(27)44(37,50)51;1-19(45)40-55-56-41(64-40)54-39-33-29(44)10-9-26(36(33)59(4)58-39)25-8-5-23(11-12-42(2,3)65(62,63)24-6-7-24)52-34(25)30(15-20-13-21(46)16-22(47)14-20)53-31(61)18-60-37-32(35(57-60)38(48)49)27-17-28(27)43(37,50)51/h6,9-11,14-15,17,25,28-29,31-32H,7-8,16,18-20H2,1-5H3,(H,58,66)(H,59,61,63);6,9-11,14-15,17,25,28-29,31-32,40H,7-8,16,18-20H2,1-5H3,(H,57,65)(H,58,60,62);7,10-12,15-16,18,25,28-29,31H,8-9,17,19-20H2,1-6H3,(H,55,63)(H,56,58,60);9-10,13-14,16,18,23,26-27,31,39H,7-8,15,17,19H2,1-6H3,(H,54,63)(H,56,58,60);7,10-12,15-16,18,25,28-29,31,39H,8-9,17,19-20H2,1-6H3,(H,54,62)(H,55,57,59);4,7-9,14-15,17,24,27-28,30,38,62H,5-6,12-13,16,18-19H2,1-3H3,(H,53,61)(H,54,56,58);5,8-10,13-14,16,19,24,27-28,30,38H,6-7,15,17-18H2,1-4H3,(H,53,61)(H,54,56,58)/t3*28-,29+,31-;26-,27+,31-;28-,29+,31-;27-,28+,30-;19?,27-,28+,30-/m0000000/s1.

Question 4

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

Accepted Answer

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 7012.56 g/mol, XLogP of 62.55, 98 rotatable bonds, 15 hydrogen bond donors, and 90 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 157417483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID	157417483
Molecular Formula	C314H282Cl7F49IN63O34S7
Molecular Weight	7012.56 g/mol
Exact Mass	7004.64
IUPAC Name	N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(1-hydroxycyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILES	CC(F)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4cc(I)c(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.COC(C)(C)c1nnc(Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)o1.Cn1nc(Nc2nnc(C3(O)CC3)o2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChI	InChI=1S/C46H41ClF9N9O5S.C46H42ClF8N9O5S.C45H41ClF7N9O5S.C45H41ClF6IN9O5S.C45H42ClF6N9O5S.C44H38ClF6N9O5S.C43H37ClF7N9O4S/c1-43(2,71(67,68)25-7-8-25)13-12-24-6-9-26(27-10-11-30(47)35-37(27)64(19-32(50)51)63-40(35)59-42-61-60-41(70-42)44(3,4)69-5)36(57-24)31(16-21-14-22(48)17-23(49)15-21)58-33(66)20-65-39-34(38(62-65)46(54,55)56)28-18-29(28)45(39,52)53;1-44(2,70(66,67)25-7-8-25)13-12-24-6-9-26(27-10-11-30(47)35-38(27)63(19-32(50)51)62-41(35)58-43-60-59-42(69-43)45(3,4)68-5)36(56-24)31(16-21-14-22(48)17-23(49)15-21)57-33(65)20-64-39-34(37(61-64)40(52)53)28-18-29(28)46(39,54)55;1-42(2,68(64,65)25-8-9-25)14-13-24-7-10-26(27-11-12-30(46)34-36(27)61(5)60-39(34)56-41-58-57-40(67-41)43(3,4)66-6)35(54-24)31(17-21-15-22(47)18-23(48)16-21)55-32(63)20-62-38-33(37(59-62)45(51,52)53)28-19-29(28)44(38,49)50;1-43(2,68(64,65)23-7-8-23)12-11-30-29(53)18-25(24-9-10-28(46)34-37(24)61(5)60-40(34)56-42-58-57-41(67-42)44(3,4)66-6)35(55-30)31(15-20-13-21(47)16-22(48)14-20)54-32(63)19-62-38-33(36(59-62)39(49)50)26-17-27(26)45(38,51)52;1-43(2,67(63,64)25-8-9-25)14-13-24-7-10-26(27-11-12-30(46)34-37(27)60(5)59-40(34)55-42-57-56-41(66-42)44(3,4)65-6)35(53-24)31(17-21-15-22(47)18-23(48)16-21)54-32(62)20-61-38-33(36(58-61)39(49)50)28-19-29(28)45(38,51)52;1-42(2,66(63,64)24-5-6-24)11-10-23-4-7-25(26-8-9-29(45)33-36(26)59(3)58-39(33)54-41-56-55-40(65-41)43(62)12-13-43)34(52-23)30(16-20-14-21(46)17-22(47)15-20)53-31(61)19-60-37-32(35(57-60)38(48)49)27-18-28(27)44(37,50)51;1-19(45)40-55-56-41(64-40)54-39-33-29(44)10-9-26(36(33)59(4)58-39)25-8-5-23(11-12-42(2,3)65(62,63)24-6-7-24)52-34(25)30(15-20-13-21(46)16-22(47)14-20)53-31(61)18-60-37-32(35(57-60)38(48)49)27-17-28(27)43(37,50)51/h6,9-11,14-15,17,25,28-29,31-32H,7-8,16,18-20H2,1-5H3,(H,58,66)(H,59,61,63);6,9-11,14-15,17,25,28-29,31-32,40H,7-8,16,18-20H2,1-5H3,(H,57,65)(H,58,60,62);7,10-12,15-16,18,25,28-29,31H,8-9,17,19-20H2,1-6H3,(H,55,63)(H,56,58,60);9-10,13-14,16,18,23,26-27,31,39H,7-8,15,17,19H2,1-6H3,(H,54,63)(H,56,58,60);7,10-12,15-16,18,25,28-29,31,39H,8-9,17,19-20H2,1-6H3,(H,54,62)(H,55,57,59);4,7-9,14-15,17,24,27-28,30,38,62H,5-6,12-13,16,18-19H2,1-3H3,(H,53,61)(H,54,56,58);5,8-10,13-14,16,19,24,27-28,30,38H,6-7,15,17-18H2,1-4H3,(H,53,61)(H,54,56,58)/t3*28-,29+,31-;26-,27+,31-;28-,29+,31-;27-,28+,30-;19?,27-,28+,30-/m0000000/s1
InChIKey	BPAFCWYPOKGOCY-FGWNLLIKSA-N
XLogP	62.55
TPSA	1205.42 Å²
H-Bond Donors	15
H-Bond Acceptors	90
Rotatable Bonds	98
Heavy Atoms	475
Complexity	—

Rule	Value
MW ≤ 500	7012.56
LogP ≤ 5	62.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	90

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions