(5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate

C124H98F4N26O28 — CID 161474725

About (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate

(5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate (PubChem CID 161474725) has the molecular formula C124H98F4N26O28 and a molecular weight of 2476.29 g/mol. Its IUPAC name is (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate
• PubChem CID: 161474725
• Molecular Formula: C124H98F4N26O28
• Molecular Weight: 2476.29 g/mol
• Exact Mass: 2474.70
• IUPAC Name: (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ncccc1C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3C(=O)O)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccncc3N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncccc3N)NC(=O)NC1=O)C2.O=C1NC(=O)[C@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1
• InChI: InChI=1S/C22H18N4O6.C21H13F4N3O4.C21H16N4O6.3C20H17N5O4/c1-31-15-6-5-14-11-26(18(27)16(14)10-15)12-22(20(29)24-21(30)25-22)8-7-13-4-3-9-23-17(13)19(28)32-2;22-13-5-11(6-14(23)7-13)3-4-21(18(30)26-20(31)27-21)10-28-9-12-1-2-15(32-19(24)25)8-16(12)17(28)29;1-31-14-5-4-13-10-25(17(26)15(13)9-14)11-21(19(29)23-20(30)24-21)7-6-12-3-2-8-22-16(12)18(27)28;1-29-14-3-2-13-10-25(17(26)15(13)8-14)11-20(18(27)23-19(28)24-20)6-4-12-5-7-22-9-16(12)21;1-29-13-5-4-12-10-25(17(26)14(12)9-13)11-20(18(27)23-19(28)24-20)7-6-16-15(21)3-2-8-22-16;1-29-14-5-4-13-10-25(17(26)15(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-3-2-8-22-16(12)21/h3-6,9-10H,11-12H2,1-2H3,(H2,24,25,29,30);1-2,5-8,19H,9-10H2,(H2,26,27,30,31);2-5,8-9H,10-11H2,1H3,(H,27,28)(H2,23,24,29,30);2-3,5,7-9H,10-11,21H2,1H3,(H2,23,24,27,28);2-5,8-9H,10-11,21H2,1H3,(H2,23,24,27,28);2-5,8-9H,10-11H2,1H3,(H2,21,22)(H2,23,24,27,28)/t22-;2*21-;3*20-/m101111/s1
• InChIKey: WDOGOAKXEGANSM-DVHHLCFBSA-N
• XLogP: 3.76
• TPSA: 732.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.29
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate?

The IUPAC name of (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate (CID 161474725) is (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate.

What is the SMILES notation for (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate?

The canonical SMILES for (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate is COC(=O)c1ncccc1C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3C(=O)O)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccncc3N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncccc3N)NC(=O)NC1=O)C2.O=C1NC(=O)[C@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1.

What is the InChIKey of (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate?

The InChIKey is WDOGOAKXEGANSM-DVHHLCFBSA-N. The full InChI is InChI=1S/C22H18N4O6.C21H13F4N3O4.C21H16N4O6.3C20H17N5O4/c1-31-15-6-5-14-11-26(18(27)16(14)10-15)12-22(20(29)24-21(30)25-22)8-7-13-4-3-9-23-17(13)19(28)32-2;22-13-5-11(6-14(23)7-13)3-4-21(18(30)26-20(31)27-21)10-28-9-12-1-2-15(32-19(24)25)8-16(12)17(28)29;1-31-14-5-4-13-10-25(17(26)15(13)9-14)11-21(19(29)23-20(30)24-21)7-6-12-3-2-8-22-16(12)18(27)28;1-29-14-3-2-13-10-25(17(26)15(13)8-14)11-20(18(27)23-19(28)24-20)6-4-12-5-7-22-9-16(12)21;1-29-13-5-4-12-10-25(17(26)14(12)9-13)11-20(18(27)23-19(28)24-20)7-6-16-15(21)3-2-8-22-16;1-29-14-5-4-13-10-25(17(26)15(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-3-2-8-22-16(12)21/h3-6,9-10H,11-12H2,1-2H3,(H2,24,25,29,30);1-2,5-8,19H,9-10H2,(H2,26,27,30,31);2-5,8-9H,10-11H2,1H3,(H,27,28)(H2,23,24,29,30);2-3,5,7-9H,10-11,21H2,1H3,(H2,23,24,27,28);2-5,8-9H,10-11,21H2,1H3,(H2,23,24,27,28);2-5,8-9H,10-11H2,1H3,(H2,21,22)(H2,23,24,27,28)/t22-;2*21-;3*20-/m101111/s1.

What are the key properties of (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate?

(5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate has a molecular weight of 2476.29 g/mol, XLogP of 3.76, 21 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-2-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3-amino-4-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylic acid;methyl 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 161474725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).