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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C187H155F34N30O13+ — CID 158483001

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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2cc(-c3ccccc3)cn2C(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(C(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C#N)c3c2CC2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)C3)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
InChIInChI=1S/C33H26F5N5O2.C31H25F7N4O2.C31H29F6N5O2.C31H26F5N5O3.C31H25F3N6O2.C30H23F8N5O2/c1-39-32(45)27-15-22(9-10-28(27)36)26-8-5-11-40-31(26)29(14-20-12-24(34)16-25(35)13-20)41-30(44)19-42-17-23(18-43(42)33(37)38)21-6-3-2-4-7-21;1-39-30(44)21-10-17(4-5-24(21)34)20-3-2-6-40-28(20)25(9-16-7-18(32)11-19(33)8-16)41-27(43)15-42-14-23(29(35)36)22-12-31(37,38)13-26(22)42;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;1-37-31(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;1-36-31(42)23-10-17(4-5-24(23)34)21-3-2-6-37-30(21)25(9-16-7-19(32)13-20(33)8-16)38-28(41)15-40-27-12-18-11-22(18)29(27)26(14-35)39-40;1-39-28(45)20-10-16(4-5-22(20)33)19-3-2-6-40-26(19)23(9-15-7-17(31)11-18(32)8-15)41-25(44)14-43-24-13-29(34,35)12-21(24)27(42-43)30(36,37)38/h2-13,15-18,29,33H,14,19H2,1H3,(H-,39,41,44,45);2-8,10-11,14,25,29H,9,12-13,15H2,1H3,(H,39,44)(H,41,43);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10,13,18,22,25H,9,11-12,15H2,1H3,(H,36,42)(H,38,41);2-8,10-11,23H,9,12-14H2,1H3,(H,39,45)(H,41,44)/p+1/t29-;25-;24-;19?,20?,23-,29?;18?,22?,25-;23-/m000000/s1
InChIKeyVMAMZVKZXLXQCT-FXOTVXMASA-O
MW3676.43 g/mol
LogP32.85
Rot. Bonds52

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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158483001) has the molecular formula C187H155F34N30O13+ and a molecular weight of 3676.43 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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID158483001
Molecular FormulaC187H155F34N30O13+
Molecular Weight3676.43 g/mol
Exact Mass3674.18
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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2cc(-c3ccccc3)cn2C(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(C(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C#N)c3c2CC2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)C3)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
InChIInChI=1S/C33H26F5N5O2.C31H25F7N4O2.C31H29F6N5O2.C31H26F5N5O3.C31H25F3N6O2.C30H23F8N5O2/c1-39-32(45)27-15-22(9-10-28(27)36)26-8-5-11-40-31(26)29(14-20-12-24(34)16-25(35)13-20)41-30(44)19-42-17-23(18-43(42)33(37)38)21-6-3-2-4-7-21;1-39-30(44)21-10-17(4-5-24(21)34)20-3-2-6-40-28(20)25(9-16-7-18(32)11-19(33)8-16)41-27(43)15-42-14-23(29(35)36)22-12-31(37,38)13-26(22)42;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;1-37-31(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;1-36-31(42)23-10-17(4-5-24(23)34)21-3-2-6-37-30(21)25(9-16-7-19(32)13-20(33)8-16)38-28(41)15-40-27-12-18-11-22(18)29(27)26(14-35)39-40;1-39-28(45)20-10-16(4-5-22(20)33)19-3-2-6-40-26(19)23(9-15-7-17(31)11-18(32)8-15)41-25(44)14-43-24-13-29(34,35)12-21(24)27(42-43)30(36,37)38/h2-13,15-18,29,33H,14,19H2,1H3,(H-,39,41,44,45);2-8,10-11,14,25,29H,9,12-13,15H2,1H3,(H,39,44)(H,41,43);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10,13,18,22,25H,9,11-12,15H2,1H3,(H,36,42)(H,38,41);2-8,10-11,23H,9,12-14H2,1H3,(H,39,45)(H,41,44)/p+1/t29-;25-;24-;19?,20?,23-,29?;18?,22?,25-;23-/m000000/s1
InChIKeyVMAMZVKZXLXQCT-FXOTVXMASA-O
XLogP32.85
TPSA555.58 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003676.43
LogP ≤ 532.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158483001) 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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2cc(-c3ccccc3)cn2C(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(C(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C#N)c3c2CC2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)C3)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.
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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is VMAMZVKZXLXQCT-FXOTVXMASA-O. The full InChI is InChI=1S/C33H26F5N5O2.C31H25F7N4O2.C31H29F6N5O2.C31H26F5N5O3.C31H25F3N6O2.C30H23F8N5O2/c1-39-32(45)27-15-22(9-10-28(27)36)26-8-5-11-40-31(26)29(14-20-12-24(34)16-25(35)13-20)41-30(44)19-42-17-23(18-43(42)33(37)38)21-6-3-2-4-7-21;1-39-30(44)21-10-17(4-5-24(21)34)20-3-2-6-40-28(20)25(9-16-7-18(32)11-19(33)8-16)41-27(43)15-42-14-23(29(35)36)22-12-31(37,38)13-26(22)42;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;1-37-31(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;1-36-31(42)23-10-17(4-5-24(23)34)21-3-2-6-37-30(21)25(9-16-7-19(32)13-20(33)8-16)38-28(41)15-40-27-12-18-11-22(18)29(27)26(14-35)39-40;1-39-28(45)20-10-16(4-5-22(20)33)19-3-2-6-40-26(19)23(9-15-7-17(31)11-18(32)8-15)41-25(44)14-43-24-13-29(34,35)12-21(24)27(42-43)30(36,37)38/h2-13,15-18,29,33H,14,19H2,1H3,(H-,39,41,44,45);2-8,10-11,14,25,29H,9,12-13,15H2,1H3,(H,39,44)(H,41,43);5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10,13,18,22,25H,9,11-12,15H2,1H3,(H,36,42)(H,38,41);2-8,10-11,23H,9,12-14H2,1H3,(H,39,45)(H,41,44)/p+1/t29-;25-;24-;19?,20?,23-,29?;18?,22?,25-;23-/m000000/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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 3676.43 g/mol, XLogP of 32.85, 52 rotatable bonds, 13 hydrogen bond donors, and 30 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;5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[b]pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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)-1-[[2-[2-(difluoromethyl)-4-phenylpyrazol-1-ium-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).