bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C158H113F30N33O12 — CID 157076803

IUPACbis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)C(=O)NC2.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc2c1CNC2=O
InChIInChI=1S/3C32H23F6N7O2.2C31H22F6N6O3/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47;33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)14-1-2-15-10-39-31(47)19(15)6-14;33-14-4-13(5-15(34)7-14)6-23(41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-21(19)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)16-2-1-3-17-20(16)10-39-31(17)47;2*32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h2*1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);1-5,7,9,11,19,21,23,30H,6,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);2*1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t2*20-,21?,23?;19-,21?,23?;2*19-,20?,22?/m00000/s1
InChIKeyADBHXLGBWQWMEG-IDWWKWSFSA-N
MW3235.80 g/mol
LogP28.86
Rot. Bonds42

About bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 157076803) has the molecular formula C158H113F30N33O12 and a molecular weight of 3235.80 g/mol. Its IUPAC name is bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Namebis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
PubChem CID157076803
Molecular FormulaC158H113F30N33O12
Molecular Weight3235.80 g/mol
Exact Mass3233.88
IUPAC Namebis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)C(=O)NC2.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc2c1CNC2=O
InChIInChI=1S/3C32H23F6N7O2.2C31H22F6N6O3/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47;33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)14-1-2-15-10-39-31(47)19(15)6-14;33-14-4-13(5-15(34)7-14)6-23(41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-21(19)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)16-2-1-3-17-20(16)10-39-31(17)47;2*32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h2*1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);1-5,7,9,11,19,21,23,30H,6,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);2*1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t2*20-,21?,23?;19-,21?,23?;2*19-,20?,22?/m00000/s1
InChIKeyADBHXLGBWQWMEG-IDWWKWSFSA-N
XLogP28.86
TPSA604.35 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003235.80
LogP ≤ 528.86
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Analyze bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide with MolForge

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Related Compounds

5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 135371802
3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 135372161
3-[5-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 156161324
5-[5-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 156161432
3-[5-[(1S)-1-[[2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 156181124
3-[5-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 156181125
3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 156181154
3-[5-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
CID 156181155
5-[5-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 156181299
5-[5-[(1S)-1-[[2-[(2S,3R,4R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 156181303
5-[5-[(1S)-1-[[2-[(3R)-9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 156181306
5-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-2-fluorobenzoic acid
CID 156662078

Frequently Asked Questions

What is the IUPAC name of bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 157076803) is bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)C(=O)NC2.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2c(c1)CNC2=O.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc2c1CNC2=O.
What is the InChIKey of bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The InChIKey is ADBHXLGBWQWMEG-IDWWKWSFSA-N. The full InChI is InChI=1S/3C32H23F6N7O2.2C31H22F6N6O3/c33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-19(9-22-24(42-27)11-40-43-22)14-1-2-18-15(6-14)10-39-31(18)47;33-16-3-13(4-17(34)7-16)5-23(41-25(46)12-45-29-26(28(44-45)30(35)36)20-8-21(20)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)14-1-2-15-10-39-31(47)19(15)6-14;33-14-4-13(5-15(34)7-14)6-23(41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-21(19)32(29,37)38)27-18(9-22-24(42-27)11-40-43-22)16-2-1-3-17-20(16)10-39-31(17)47;2*32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h2*1-4,6-7,9,11,20-21,23,30H,5,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);1-5,7,9,11,19,21,23,30H,6,8,10,12H2,(H,39,47)(H,40,43)(H,41,46);2*1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t2*20-,21?,23?;19-,21?,23?;2*19-,20?,22?/m00000/s1.
What are the key properties of bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 3235.80 g/mol, XLogP of 28.86, 42 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[5-[1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid);2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-4-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 157076803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).