5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C155H131ClF22N22O13 — CID 157375897

IUPAC5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3cc(F)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3O)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H26ClFN4O3.C31H29F6N5O2.C31H26F6N4O2.C31H26F5N5O3.C31H24F4N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27;1-30(2,3)26-15-25(31(35,36)37)41-42(26)16-27(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(6-5-9-39-28)18-7-8-23(34)22(13-18)29(44)38-4;1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37;1-37-31(44)21-10-15(4-5-22(21)34)18-3-2-6-38-26(18)23(9-14-7-16(32)11-17(33)8-14)39-24(42)13-41-28(30(35)36)25-19-12-20(19)29(43)27(25)40-41;1-36-30(41)24-12-17(4-7-25(24)35)21-3-2-8-37-29(21)27(11-16-9-19(33)13-20(34)10-16)38-28(40)15-23-22-6-5-18(32)14-26(22)39-31(23)42/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-10,12-14,23,27H,11,15H2,1H3,(H,36,41)(H,38,40)(H,39,42)/t28-;24-;22?,23?,24-;19?,20?,23-,29?;23?,27-/m00000/s1
InChIKeyBKIAKTMZFVBGDG-OGRKSJOYSA-N
MW2963.30 g/mol
LogP28.84
Rot. Bonds43

About 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 157375897) has the molecular formula C155H131ClF22N22O13 and a molecular weight of 2963.30 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID157375897
Molecular FormulaC155H131ClF22N22O13
Molecular Weight2963.30 g/mol
Exact Mass2960.96
IUPAC Name5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3cc(F)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3O)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H26ClFN4O3.C31H29F6N5O2.C31H26F6N4O2.C31H26F5N5O3.C31H24F4N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27;1-30(2,3)26-15-25(31(35,36)37)41-42(26)16-27(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(6-5-9-39-28)18-7-8-23(34)22(13-18)29(44)38-4;1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37;1-37-31(44)21-10-15(4-5-22(21)34)18-3-2-6-38-26(18)23(9-14-7-16(32)11-17(33)8-14)39-24(42)13-41-28(30(35)36)25-19-12-20(19)29(43)27(25)40-41;1-36-30(41)24-12-17(4-7-25(24)35)21-3-2-8-37-29(21)27(11-16-9-19(33)13-20(34)10-16)38-28(40)15-23-22-6-5-18(32)14-26(22)39-31(23)42/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-10,12-14,23,27H,11,15H2,1H3,(H,36,41)(H,38,40)(H,39,42)/t28-;24-;22?,23?,24-;19?,20?,23-,29?;23?,27-/m00000/s1
InChIKeyBKIAKTMZFVBGDG-OGRKSJOYSA-N
XLogP28.84
TPSA474.39 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002963.30
LogP ≤ 528.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 157375897) is 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3cc(F)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3O)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is BKIAKTMZFVBGDG-OGRKSJOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O3.C31H29F6N5O2.C31H26F6N4O2.C31H26F5N5O3.C31H24F4N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27;1-30(2,3)26-15-25(31(35,36)37)41-42(26)16-27(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(6-5-9-39-28)18-7-8-23(34)22(13-18)29(44)38-4;1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37;1-37-31(44)21-10-15(4-5-22(21)34)18-3-2-6-38-26(18)23(9-14-7-16(32)11-17(33)8-14)39-24(42)13-41-28(30(35)36)25-19-12-20(19)29(43)27(25)40-41;1-36-30(41)24-12-17(4-7-25(24)35)21-3-2-8-37-29(21)27(11-16-9-19(33)13-20(34)10-16)38-28(40)15-23-22-6-5-18(32)14-26(22)39-31(23)42/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-10,12-14,23,27H,11,15H2,1H3,(H,36,41)(H,38,40)(H,39,42)/t28-;24-;22?,23?,24-;19?,20?,23-,29?;23?,27-/m00000/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2963.30 g/mol, XLogP of 28.84, 43 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 157375897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).