5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide

C124H104F25N19O14S+2 — CID 158664895

IUPAC5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(C)=O)C3)ccc1F.CNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.COCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H25F7N4O2.C32H28F6N4O3.C31H26F6N6O4.C29H23F6N5O5S/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38;1-16(44)41-13-23-26(14-41)42(40-29(23)31(35,36)37)15-27(45)39-25(10-17-8-19(32)12-20(33)9-17)28-21(4-3-7-43(28)47)18-5-6-24(34)22(11-18)30(46)38-2;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-40(43)26(19)23(9-15-7-17(30)11-18(31)8-15)37-25(41)12-39-24-14-46(44,45)13-21(24)27(38-39)29(33,34)35/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43);3-9,11-12,25H,10,13-15H2,1-2H3,(H2-,38,39,45,46,47);2-8,10-11,23H,9,12-14H2,1H3,(H2-,36,37,41,42,43)/p+2/t17-,22?,24?;23?,24?,25-;25-;23-/m1000/s1
InChIKeyIDFMONAXUNDYNW-QVAMTZMMSA-P
MW2591.33 g/mol
LogP20.58
Rot. Bonds38

About 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide (PubChem CID 158664895) has the molecular formula C124H104F25N19O14S+2 and a molecular weight of 2591.33 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide
PubChem CID158664895
Molecular FormulaC124H104F25N19O14S+2
Molecular Weight2591.33 g/mol
Exact Mass2589.73
IUPAC Name5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(C)=O)C3)ccc1F.CNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.COCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H25F7N4O2.C32H28F6N4O3.C31H26F6N6O4.C29H23F6N5O5S/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38;1-16(44)41-13-23-26(14-41)42(40-29(23)31(35,36)37)15-27(45)39-25(10-17-8-19(32)12-20(33)9-17)28-21(4-3-7-43(28)47)18-5-6-24(34)22(11-18)30(46)38-2;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-40(43)26(19)23(9-15-7-17(30)11-18(31)8-15)37-25(41)12-39-24-14-46(44,45)13-21(24)27(38-39)29(33,34)35/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43);3-9,11-12,25H,10,13-15H2,1-2H3,(H2-,38,39,45,46,47);2-8,10-11,23H,9,12-14H2,1H3,(H2-,36,37,41,42,43)/p+2/t17-,22?,24?;23?,24?,25-;25-;23-/m1000/s1
InChIKeyIDFMONAXUNDYNW-QVAMTZMMSA-P
XLogP20.58
TPSA409.86 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms183
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002591.33
LogP ≤ 520.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide (CID 158664895) is 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(C)=O)C3)ccc1F.CNC(=O)c1cc(-c2ccc[n+](O)c2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.COCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is IDFMONAXUNDYNW-QVAMTZMMSA-P. The full InChI is InChI=1S/C32H25F7N4O2.C32H28F6N4O3.C31H26F6N6O4.C29H23F6N5O5S/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38;1-16(44)41-13-23-26(14-41)42(40-29(23)31(35,36)37)15-27(45)39-25(10-17-8-19(32)12-20(33)9-17)28-21(4-3-7-43(28)47)18-5-6-24(34)22(11-18)30(46)38-2;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-40(43)26(19)23(9-15-7-17(30)11-18(31)8-15)37-25(41)12-39-24-14-46(44,45)13-21(24)27(38-39)29(33,34)35/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43);3-9,11-12,25H,10,13-15H2,1-2H3,(H2-,38,39,45,46,47);2-8,10-11,23H,9,12-14H2,1H3,(H2-,36,37,41,42,43)/p+2/t17-,22?,24?;23?,24?,25-;25-;23-/m1000/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 2591.33 g/mol, XLogP of 20.58, 38 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[5-acetyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-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-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-1-hydroxypyridin-1-ium-3-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158664895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).