2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C119H111Cl6F15N30O15S5 — CID 157170575

About 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 157170575) has the molecular formula C119H111Cl6F15N30O15S5 and a molecular weight of 2859.41 g/mol. Its IUPAC name is 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 157170575
• Molecular Formula: C119H111Cl6F15N30O15S5
• Molecular Weight: 2859.41 g/mol
• Exact Mass: 2854.53
• IUPAC Name: 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(C(=O)CC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(=O)CC2CNC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(=O)CCCN2CCCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(C(=O)CCCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C27H28ClF3N6O3S.C25H25Cl2F3N6O3S.C25H24ClF3N6O3S.C23H20ClF3N6O3S.C19H14ClF3N6O3S/c1-16(26-33-14-23(41-26)25(40)36-24-11-17(27(29,30)31)18(28)13-32-24)10-22(39)20-12-19(34-15-35-20)21(38)6-5-9-37-7-3-2-4-8-37;1-13(8-17(38)22-20(27)21(33-12-34-22)16(37)6-4-5-7-36(2)3)24-32-11-18(40-24)23(39)35-19-9-14(25(28,29)30)15(26)10-31-19;1-13(6-19(36)17-9-18(34-12-33-17)20(37)7-14-2-4-30-5-3-14)24-32-11-21(39-24)23(38)35-22-8-15(25(27,28)29)16(26)10-31-22;1-11(2-17(34)15-5-16(32-10-31-15)18(35)3-12-6-28-7-12)22-30-9-19(37-22)21(36)33-20-4-13(23(25,26)27)14(24)8-29-20;1-8(2-13(30)11-4-12(16(24)31)28-7-27-11)18-26-6-14(33-18)17(32)29-15-3-9(19(21,22)23)10(20)5-25-15/h11-16H,2-10H2,1H3,(H,32,36,40);9-13H,4-8H2,1-3H3,(H,31,35,39);8-14,30H,2-7H2,1H3,(H,31,35,38);4-5,8-12,28H,2-3,6-7H2,1H3,(H,29,33,36);3-8H,2H2,1H3,(H2,24,31)(H,25,29,32)
• InChIKey: ANKLVADRDNETPY-UHFFFAOYSA-N
• XLogP: 25.63
• TPSA: 630.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2859.41
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 157170575) is 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(C(=O)CC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(=O)CC2CNC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(=O)CCCN2CCCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(C(=O)CCCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is ANKLVADRDNETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S.C25H25Cl2F3N6O3S.C25H24ClF3N6O3S.C23H20ClF3N6O3S.C19H14ClF3N6O3S/c1-16(26-33-14-23(41-26)25(40)36-24-11-17(27(29,30)31)18(28)13-32-24)10-22(39)20-12-19(34-15-35-20)21(38)6-5-9-37-7-3-2-4-8-37;1-13(8-17(38)22-20(27)21(33-12-34-22)16(37)6-4-5-7-36(2)3)24-32-11-18(40-24)23(39)35-19-9-14(25(28,29)30)15(26)10-31-19;1-13(6-19(36)17-9-18(34-12-33-17)20(37)7-14-2-4-30-5-3-14)24-32-11-21(39-24)23(38)35-22-8-15(25(27,28)29)16(26)10-31-22;1-11(2-17(34)15-5-16(32-10-31-15)18(35)3-12-6-28-7-12)22-30-9-19(37-22)21(36)33-20-4-13(23(25,26)27)14(24)8-29-20;1-8(2-13(30)11-4-12(16(24)31)28-7-27-11)18-26-6-14(33-18)17(32)29-15-3-9(19(21,22)23)10(20)5-25-15/h11-16H,2-10H2,1H3,(H,32,36,40);9-13H,4-8H2,1-3H3,(H,31,35,39);8-14,30H,2-7H2,1H3,(H,31,35,38);4-5,8-12,28H,2-3,6-7H2,1H3,(H,29,33,36);3-8H,2H2,1H3,(H2,24,31)(H,25,29,32).

What are the key properties of 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 2859.41 g/mol, XLogP of 25.63, 48 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157170575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).