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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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

C124H103F20N20O14S+ — CID 158816044

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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 158816044) has the molecular formula C124H103F20N20O14S+ and a molecular weight of 2509.34 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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 Name: 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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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: 158816044
• Molecular Formula: C124H103F20N20O14S+
• Molecular Weight: 2509.34 g/mol
• Exact Mass: 2507.74
• IUPAC Name: 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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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
• SMILES: 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](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3c2ccc(C)c3C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(C)=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3=O)ccc1F
• InChI: InChI=1S/C33H29F3N4O3.C31H26F6N6O3.C31H24F5N5O3.C29H23F6N5O5S/c1-17-6-8-24-25(33(43)40-30(24)18(17)2)16-29(41)39-28(13-19-11-21(34)15-22(35)12-19)31-23(5-4-10-38-31)20-7-9-27(36)26(14-20)32(42)37-3;1-16(44)42-13-23-26(14-42)43(41-29(23)31(35,36)37)15-27(45)40-25(10-17-8-19(32)12-20(33)9-17)28-21(4-3-7-39-28)18-5-6-24(34)22(11-18)30(46)38-2;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;1-36-28(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/h4-12,14-15,25,28H,13,16H2,1-3H3,(H,37,42)(H,39,41)(H,40,43);3-9,11-12,25H,10,13-15H2,1-2H3,(H,38,46)(H,40,45);2-8,10-11,19-20,23,30H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10-11,23H,9,12-14H2,1H3,(H2-,36,37,41,42,43)/p+1/t25?,28-;25-;19?,20?,23-;23-/m0000/s1
• InChIKey: IVGWIRFYGGTKKI-BPFVEXMMSA-O
• XLogP: 18.83
• TPSA: 449.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.34
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 158816044) 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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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)c3c2CS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3c2ccc(C)c3C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(C)=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3=O)ccc1F.

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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 IVGWIRFYGGTKKI-BPFVEXMMSA-O. The full InChI is InChI=1S/C33H29F3N4O3.C31H26F6N6O3.C31H24F5N5O3.C29H23F6N5O5S/c1-17-6-8-24-25(33(43)40-30(24)18(17)2)16-29(41)39-28(13-19-11-21(34)15-22(35)12-19)31-23(5-4-10-38-31)20-7-9-27(36)26(14-20)32(42)37-3;1-16(44)42-13-23-26(14-42)43(41-29(23)31(35,36)37)15-27(45)40-25(10-17-8-19(32)12-20(33)9-17)28-21(4-3-7-39-28)18-5-6-24(34)22(11-18)30(46)38-2;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;1-36-28(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/h4-12,14-15,25,28H,13,16H2,1-3H3,(H,37,42)(H,39,41)(H,40,43);3-9,11-12,25H,10,13-15H2,1-2H3,(H,38,46)(H,40,45);2-8,10-11,19-20,23,30H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10-11,23H,9,12-14H2,1H3,(H2-,36,37,41,42,43)/p+1/t25?,28-;25-;19?,20?,23-;23-/m0000/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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 2509.34 g/mol, XLogP of 18.83, 33 rotatable bonds, 10 hydrogen bond donors, and 23 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]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-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-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-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 158816044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).