2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C125H120ClF16N31O12S6 — CID 158011261

About 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 158011261) has the molecular formula C125H120ClF16N31O12S6 and a molecular weight of 2780.36 g/mol. Its IUPAC name is 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 158011261
• Molecular Formula: C125H120ClF16N31O12S6
• Molecular Weight: 2780.36 g/mol
• Exact Mass: 2777.75
• IUPAC Name: 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(Cl)cnc3n2C2CCCC2)nc1)C(F)(F)F.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cc1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@H](C)C(F)(F)F)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ncc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1
• InChI: InChI=1S/C22H21F3N4O2S.2C21H20F3N5O2S.C21H21F2N5O2S.C20H18ClF3N6O2S.C20H20F2N6O2S/c1-13-10-20-19(12-27-13)18(11-26)21(29(20)16-4-3-5-16)15-6-8-17(9-7-15)32(30,31)28-14(2)22(23,24)25;2*1-12-8-19-17(11-26-12)16(9-25)20(29(19)14-4-3-5-14)18-7-6-15(10-27-18)32(30,31)28-13(2)21(22,23)24;1-13-7-20-18(12-25-13)17(10-24)21(28(20)15-3-2-4-15)19-6-5-16(11-26-19)31(29,30)27-14(8-22)9-23;1-11(20(22,23)24)29-33(31,32)14-9-26-18(27-10-14)17-16(7-25)15-6-12(21)8-28-19(15)30(17)13-4-2-3-5-13;1-12-5-18-17(11-24-12)16(8-23)19(28(18)14-3-2-4-14)20-25-9-15(10-26-20)31(29,30)27-13(6-21)7-22/h6-10,12,14,16,28H,3-5H2,1-2H3;2*6-8,10-11,13-14,28H,3-5H2,1-2H3;5-7,11-12,14-15,27H,2-4,8-9H2,1H3;6,8-11,13,29H,2-5H2,1H3;5,9-11,13-14,27H,2-4,6-7H2,1H3/t14-;2*13-;;11-;/m010.0./s1
• InChIKey: FEXIYEIQQREOMA-UXFVAIPGSA-N
• XLogP: 24.24
• TPSA: 616.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2780.36
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 158011261) is 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(Cl)cnc3n2C2CCCC2)nc1)C(F)(F)F.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cc1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@H](C)C(F)(F)F)cn1)n2C1CCC1.Cc1cc2c(cn1)c(C#N)c(-c1ncc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1.

What is the InChIKey of 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is FEXIYEIQQREOMA-UXFVAIPGSA-N. The full InChI is InChI=1S/C22H21F3N4O2S.2C21H20F3N5O2S.C21H21F2N5O2S.C20H18ClF3N6O2S.C20H20F2N6O2S/c1-13-10-20-19(12-27-13)18(11-26)21(29(20)16-4-3-5-16)15-6-8-17(9-7-15)32(30,31)28-14(2)22(23,24)25;2*1-12-8-19-17(11-26-12)16(9-25)20(29(19)14-4-3-5-14)18-7-6-15(10-27-18)32(30,31)28-13(2)21(22,23)24;1-13-7-20-18(12-25-13)17(10-24)21(28(20)15-3-2-4-15)19-6-5-16(11-26-19)31(29,30)27-14(8-22)9-23;1-11(20(22,23)24)29-33(31,32)14-9-26-18(27-10-14)17-16(7-25)15-6-12(21)8-28-19(15)30(17)13-4-2-3-5-13;1-12-5-18-17(11-24-12)16(8-23)19(28(18)14-3-2-4-14)20-25-9-15(10-26-20)31(29,30)27-13(6-21)7-22/h6-10,12,14,16,28H,3-5H2,1-2H3;2*6-8,10-11,13-14,28H,3-5H2,1-2H3;5-7,11-12,14-15,27H,2-4,8-9H2,1H3;6,8-11,13,29H,2-5H2,1H3;5,9-11,13-14,27H,2-4,6-7H2,1H3/t14-;2*13-;;11-;/m010.0./s1.

What are the key properties of 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 2780.36 g/mol, XLogP of 24.24, 34 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-3-cyano-1-cyclopentylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;2-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide;4-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158011261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).